3-(azepane-1-sulfonyl)-4-chlorobenzoic acid

3-(azepane-1-sulfonyl)-4-chlorobenzoic acid

Formula: C13H16ClNO4S

SMILES: OC(=O)C1=CC(=C(Cl)C=C1)S(=O)(=O)N1CCCCCC1

IUPAC: 3-(azepane-1-sulfonyl)-4-chlorobenzoic acid

InChI: InChI=1S/C13H16ClNO4S/c14-11-6-5-10(13(16)17)9-12(11)20(18,19)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,16,17)

Composition: C (49.13%), H (5.08%), Cl (11.16%), N (4.41%), O (20.14%), S (10.09%)

Molar Mass: 317.78

Atom Count: 36

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	317.0488569
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	BXTRTBOJIIUKFA-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	76.81
Topological Polar Surface Area	74.68
Polarizability	30.26
Ring Count	2
Rotatable Bond Count	2

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Purity	LeadTime	Formula		UnitPrice
98%	<10 Days	C13H16ClNO4S		Quote Only