2-(benzenesulfonyl)octanoic acid

C14H20O4S — CID 10541053

IUPAC2-(benzenesulfonyl)octanoic acid
SMILESCCCCCCC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-2-3-4-8-11-13(14(15)16)19(17,18)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,15,16)
InChIKeyDMSIJNRAZVTEIF-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.88
Rot. Bonds8

About 2-(benzenesulfonyl)octanoic acid

2-(benzenesulfonyl)octanoic acid (PubChem CID 10541053) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(benzenesulfonyl)octanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)octanoic acid
PubChem CID10541053
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-(benzenesulfonyl)octanoic acid
SMILESCCCCCCC(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-2-3-4-8-11-13(14(15)16)19(17,18)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,15,16)
InChIKeyDMSIJNRAZVTEIF-UHFFFAOYSA-N
XLogP2.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)octanoic acid?
The IUPAC name of 2-(benzenesulfonyl)octanoic acid (CID 10541053) is 2-(benzenesulfonyl)octanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)octanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)octanoic acid is CCCCCCC(C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)octanoic acid?
The InChIKey is DMSIJNRAZVTEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-2-3-4-8-11-13(14(15)16)19(17,18)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,15,16).
What are the key properties of 2-(benzenesulfonyl)octanoic acid?
2-(benzenesulfonyl)octanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)octanoic acid is sourced from PubChem (CID 10541053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).