8-benzylsulfonyloctanoic acid

C15H22O4S — CID 66874848

IUPAC8-benzylsulfonyloctanoic acid
SMILESO=C(O)CCCCCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H22O4S/c16-15(17)11-7-2-1-3-8-12-20(18,19)13-14-9-5-4-6-10-14/h4-6,9-10H,1-3,7-8,11-13H2,(H,16,17)
InChIKeyIDDMSSFZLQDNDK-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.03
Rot. Bonds10

About 8-benzylsulfonyloctanoic acid

8-benzylsulfonyloctanoic acid (PubChem CID 66874848) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 8-benzylsulfonyloctanoic acid.

Molecular Properties

Compound Name8-benzylsulfonyloctanoic acid
PubChem CID66874848
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name8-benzylsulfonyloctanoic acid
SMILESO=C(O)CCCCCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H22O4S/c16-15(17)11-7-2-1-3-8-12-20(18,19)13-14-9-5-4-6-10-14/h4-6,9-10H,1-3,7-8,11-13H2,(H,16,17)
InChIKeyIDDMSSFZLQDNDK-UHFFFAOYSA-N
XLogP3.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 82182690
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CID 117097982
4-benzylsulfonylbutan-1-ol
CID 68839757
7-(benzenesulfonyl)heptanoic acid
CID 70396928
3-benzylsulfonylpropanamide;hydrochloride
CID 142652348
15-phenylpentadecanoic acid
CID 2737151
5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid
CID 82182720
1,9-bis(benzylsulfonyl)-4,6-dichlorononan-5-one
CID 141070603
2-(3-carboxypropylsulfonylmethyl)benzoic acid
CID 82178698
9-[2-(4-chlorophenyl)ethylsulfonyl]nonanoic acid
CID 70396517
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
8-oxo-9-phenylnonanoic acid
CID 58119944

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfonyloctanoic acid?
The IUPAC name of 8-benzylsulfonyloctanoic acid (CID 66874848) is 8-benzylsulfonyloctanoic acid.
What is the SMILES notation for 8-benzylsulfonyloctanoic acid?
The canonical SMILES for 8-benzylsulfonyloctanoic acid is O=C(O)CCCCCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 8-benzylsulfonyloctanoic acid?
The InChIKey is IDDMSSFZLQDNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c16-15(17)11-7-2-1-3-8-12-20(18,19)13-14-9-5-4-6-10-14/h4-6,9-10H,1-3,7-8,11-13H2,(H,16,17).
What are the key properties of 8-benzylsulfonyloctanoic acid?
8-benzylsulfonyloctanoic acid has a molecular weight of 298.40 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfonyloctanoic acid is sourced from PubChem (CID 66874848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).