6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid

C16H21NO4S — CID 22443950

IUPAC6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid
SMILESCC(C)C(C#N)(CCCCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO4S/c1-13(2)16(12-17,11-7-6-10-15(18)19)22(20,21)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,18,19)
InChIKeyJNTIEGQJLIRCCC-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.02
Rot. Bonds8

About 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid

6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid (PubChem CID 22443950) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid.

Molecular Properties

Compound Name6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid
PubChem CID22443950
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid
SMILESCC(C)C(C#N)(CCCCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO4S/c1-13(2)16(12-17,11-7-6-10-15(18)19)22(20,21)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,18,19)
InChIKeyJNTIEGQJLIRCCC-UHFFFAOYSA-N
XLogP3.02
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid?
The IUPAC name of 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid (CID 22443950) is 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid.
What is the SMILES notation for 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid?
The canonical SMILES for 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid is CC(C)C(C#N)(CCCCC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid?
The InChIKey is JNTIEGQJLIRCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-13(2)16(12-17,11-7-6-10-15(18)19)22(20,21)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,18,19).
What are the key properties of 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid?
6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid has a molecular weight of 323.41 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-6-cyano-7-methyloctanoic acid is sourced from PubChem (CID 22443950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).