4-(benzenesulfonyl)-4-cyanoheptanedioic acid

C14H15NO6S — CID 2729254

IUPAC4-(benzenesulfonyl)-4-cyanoheptanedioic acid
SMILESN#CC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15NO6S/c15-10-14(8-6-12(16)17,9-7-13(18)19)22(20,21)11-4-2-1-3-5-11/h1-5H,6-9H2,(H,16,17)(H,18,19)
InChIKeyWFGSBNCFCXTORW-UHFFFAOYSA-N
MW325.34 g/mol
LogP1.45
Rot. Bonds8

About 4-(benzenesulfonyl)-4-cyanoheptanedioic acid

4-(benzenesulfonyl)-4-cyanoheptanedioic acid (PubChem CID 2729254) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-4-cyanoheptanedioic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-4-cyanoheptanedioic acid
PubChem CID2729254
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name4-(benzenesulfonyl)-4-cyanoheptanedioic acid
SMILESN#CC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15NO6S/c15-10-14(8-6-12(16)17,9-7-13(18)19)22(20,21)11-4-2-1-3-5-11/h1-5H,6-9H2,(H,16,17)(H,18,19)
InChIKeyWFGSBNCFCXTORW-UHFFFAOYSA-N
XLogP1.45
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-4-cyanoheptanedioic acid?
The IUPAC name of 4-(benzenesulfonyl)-4-cyanoheptanedioic acid (CID 2729254) is 4-(benzenesulfonyl)-4-cyanoheptanedioic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-4-cyanoheptanedioic acid?
The canonical SMILES for 4-(benzenesulfonyl)-4-cyanoheptanedioic acid is N#CC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-4-cyanoheptanedioic acid?
The InChIKey is WFGSBNCFCXTORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S/c15-10-14(8-6-12(16)17,9-7-13(18)19)22(20,21)11-4-2-1-3-5-11/h1-5H,6-9H2,(H,16,17)(H,18,19).
What are the key properties of 4-(benzenesulfonyl)-4-cyanoheptanedioic acid?
4-(benzenesulfonyl)-4-cyanoheptanedioic acid has a molecular weight of 325.34 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-4-cyanoheptanedioic acid is sourced from PubChem (CID 2729254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).