Home Sulfos 3-(azepan-1-ylsulfonyl)benzoic acid

3-(azepan-1-ylsulfonyl)benzoic acid

CAS No.:
326182-57-4
Catalog Number:
AG00I677
Molecular Formula:
C13H17NO4S
Molecular Weight:
283.3434
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Product Description
Catalog Number:
AG00I677
Chemical Name:
3-(azepan-1-ylsulfonyl)benzoic acid
CAS Number:
326182-57-4
Molecular Formula:
C13H17NO4S
Molecular Weight:
283.3434
MDL Number:
MFCD00814087
IUPAC Name:
3-(azepan-1-ylsulfonyl)benzoic acid
InChI:
InChI=1S/C13H17NO4S/c15-13(16)11-6-5-7-12(10-11)19(17,18)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2,(H,15,16)
InChI Key:
KDJJBORBRZBZPN-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)N1CCCCCC1
Properties
Complexity:
407  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.088g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
283.342g/mol
Monoisotopic Mass:
283.088g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Properties