Name: Name:3-{4-[(2,5-dimethylbenzenesulfonyl)oxy]-3-methoxyphenyl}prop-2-enoic acid
Brand: Angene
SKU: AG019J1M
Rating: 90 (10 reviews)

3-{4-[(2,5-dimethylbenzenesulfonyl)oxy]-3-methoxyphenyl}prop-2-enoic acid

CAS No.:

568567-08-8

Catalog Number:

AG019J1M

Molecular Formula:

C18H18O6S

Molecular Weight:

362.3969

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Product Description

Catalog Number:

AG019J1M

Chemical Name:

3-{4-[(2,5-dimethylbenzenesulfonyl)oxy]-3-methoxyphenyl}prop-2-enoic acid

CAS Number:

568567-08-8

Molecular Formula:

C18H18O6S

Molecular Weight:

362.3969

MDL Number:

MFCD03988553

IUPAC Name:

(E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoic acid

InChI:

InChI=1S/C18H18O6S/c1-12-4-5-13(2)17(10-12)25(21,22)24-15-8-6-14(7-9-18(19)20)11-16(15)23-3/h4-11H,1-3H3,(H,19,20)/b9-7+

InChI Key:

NHZJKYKLWSIVRG-VQHVLOKHSA-N

SMILES:

COc1cc(C=CC(=O)O)ccc1OS(=O)(=O)c1cc(C)ccc1C

Properties

Complexity:

579

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

362.082g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

362.396g/mol

Monoisotopic Mass:

362.082g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

98.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.7

Literature

Title	Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501