8-(benzenesulfonamido)octanoic acid

C14H21NO4S — CID 10171761

IUPAC8-(benzenesulfonamido)octanoic acid
SMILESO=C(O)CCCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c16-14(17)11-7-2-1-3-8-12-15-20(18,19)13-9-5-4-6-10-13/h4-6,9-10,15H,1-3,7-8,11-12H2,(H,16,17)
InChIKeyVKNJBICPCNOEJD-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.39
Rot. Bonds10

About 8-(benzenesulfonamido)octanoic acid

8-(benzenesulfonamido)octanoic acid (PubChem CID 10171761) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 8-(benzenesulfonamido)octanoic acid.

Molecular Properties

Compound Name8-(benzenesulfonamido)octanoic acid
PubChem CID10171761
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name8-(benzenesulfonamido)octanoic acid
SMILESO=C(O)CCCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c16-14(17)11-7-2-1-3-8-12-15-20(18,19)13-9-5-4-6-10-13/h4-6,9-10,15H,1-3,7-8,11-12H2,(H,16,17)
InChIKeyVKNJBICPCNOEJD-UHFFFAOYSA-N
XLogP2.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
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 8-(benzenesulfonamido)octanoic acid?
The IUPAC name of 8-(benzenesulfonamido)octanoic acid (CID 10171761) is 8-(benzenesulfonamido)octanoic acid.
What is the SMILES notation for 8-(benzenesulfonamido)octanoic acid?
The canonical SMILES for 8-(benzenesulfonamido)octanoic acid is O=C(O)CCCCCCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 8-(benzenesulfonamido)octanoic acid?
The InChIKey is VKNJBICPCNOEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c16-14(17)11-7-2-1-3-8-12-15-20(18,19)13-9-5-4-6-10-13/h4-6,9-10,15H,1-3,7-8,11-12H2,(H,16,17).
What are the key properties of 8-(benzenesulfonamido)octanoic acid?
8-(benzenesulfonamido)octanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonamido)octanoic acid is sourced from PubChem (CID 10171761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).