4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid

C14H14ClNO6S — CID 4088900

IUPAC4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid
SMILESN#CC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO6S/c15-10-1-3-11(4-2-10)23(21,22)14(9-16,7-5-12(17)18)8-6-13(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)
InChIKeyLDBNAVPGDFJTLO-UHFFFAOYSA-N
MW359.79 g/mol
LogP2.11
Rot. Bonds8

About 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid

4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid (PubChem CID 4088900) has the molecular formula C14H14ClNO6S and a molecular weight of 359.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid
PubChem CID4088900
Molecular FormulaC14H14ClNO6S
Molecular Weight359.79 g/mol
Exact Mass359.02
IUPAC Name4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid
SMILESN#CC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO6S/c15-10-1-3-11(4-2-10)23(21,22)14(9-16,7-5-12(17)18)8-6-13(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)
InChIKeyLDBNAVPGDFJTLO-UHFFFAOYSA-N
XLogP2.11
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid (CID 4088900) is 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid is N#CC(CCC(=O)O)(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid?
The InChIKey is LDBNAVPGDFJTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO6S/c15-10-1-3-11(4-2-10)23(21,22)14(9-16,7-5-12(17)18)8-6-13(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid?
4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid has a molecular weight of 359.79 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-4-cyanoheptanedioic acid is sourced from PubChem (CID 4088900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).