7-(benzenesulfonyl)heptanoic acid

C13H18O4S — CID 70396928

IUPAC7-(benzenesulfonyl)heptanoic acid
SMILESO=C(O)CCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O4S/c14-13(15)10-6-1-2-7-11-18(16,17)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,14,15)
InChIKeyMXVJLDPWSFJEGI-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.50
Rot. Bonds8

About 7-(benzenesulfonyl)heptanoic acid

7-(benzenesulfonyl)heptanoic acid (PubChem CID 70396928) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 7-(benzenesulfonyl)heptanoic acid.

Molecular Properties

Compound Name7-(benzenesulfonyl)heptanoic acid
PubChem CID70396928
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name7-(benzenesulfonyl)heptanoic acid
SMILESO=C(O)CCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O4S/c14-13(15)10-6-1-2-7-11-18(16,17)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,14,15)
InChIKeyMXVJLDPWSFJEGI-UHFFFAOYSA-N
XLogP2.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(benzenesulfonyl)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936
6-(benzenesulfonyl)-N-(2-hydroxyphenyl)hexanamide
CID 135365962
8-benzylsulfonyloctanoic acid
CID 66874848
12-[2-(3-carboxypropoxy)phenyl]sulfonyldodecanoic acid
CID 18796105
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
4-bromobutylsulfonylbenzene
CID 11482789
4-(2-hydroxyphenyl)sulfonylbutanoic acid
CID 84704454
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
15-phenylpentadecanoic acid
CID 2737151
5-(benzenesulfonyl)pentanal
CID 14120174
N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide
CID 141152994

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)heptanoic acid?
The IUPAC name of 7-(benzenesulfonyl)heptanoic acid (CID 70396928) is 7-(benzenesulfonyl)heptanoic acid.
What is the SMILES notation for 7-(benzenesulfonyl)heptanoic acid?
The canonical SMILES for 7-(benzenesulfonyl)heptanoic acid is O=C(O)CCCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyl)heptanoic acid?
The InChIKey is MXVJLDPWSFJEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c14-13(15)10-6-1-2-7-11-18(16,17)12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,14,15).
What are the key properties of 7-(benzenesulfonyl)heptanoic acid?
7-(benzenesulfonyl)heptanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)heptanoic acid is sourced from PubChem (CID 70396928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).