5-(benzenesulfonyl)pentanoic acid

C11H14O4S — CID 11195866

IUPAC5-(benzenesulfonyl)pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c12-11(13)8-4-5-9-16(14,15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyYAPMMTHIIQCMGD-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.72
Rot. Bonds6

About 5-(benzenesulfonyl)pentanoic acid

5-(benzenesulfonyl)pentanoic acid (PubChem CID 11195866) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-(benzenesulfonyl)pentanoic acid.

Molecular Properties

Compound Name5-(benzenesulfonyl)pentanoic acid
PubChem CID11195866
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name5-(benzenesulfonyl)pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c12-11(13)8-4-5-9-16(14,15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyYAPMMTHIIQCMGD-UHFFFAOYSA-N
XLogP1.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.72
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 5-(benzenesulfonyl)pentanoic acid?
The IUPAC name of 5-(benzenesulfonyl)pentanoic acid (CID 11195866) is 5-(benzenesulfonyl)pentanoic acid.
What is the SMILES notation for 5-(benzenesulfonyl)pentanoic acid?
The canonical SMILES for 5-(benzenesulfonyl)pentanoic acid is O=C(O)CCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)pentanoic acid?
The InChIKey is YAPMMTHIIQCMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c12-11(13)8-4-5-9-16(14,15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13).
What are the key properties of 5-(benzenesulfonyl)pentanoic acid?
5-(benzenesulfonyl)pentanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)pentanoic acid is sourced from PubChem (CID 11195866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).