4-(4-cyanophenyl)sulfanylphthalic acid

C15H9NO4S — CID 91878236

IUPAC4-(4-cyanophenyl)sulfanylphthalic acid
SMILESN#Cc1ccc(Sc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H9NO4S/c16-8-9-1-3-10(4-2-9)21-11-5-6-12(14(17)18)13(7-11)15(19)20/h1-7H,(H,17,18)(H,19,20)
InChIKeyQGLFDXCIHQOPFV-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.11
Rot. Bonds4

About 4-(4-cyanophenyl)sulfanylphthalic acid

4-(4-cyanophenyl)sulfanylphthalic acid (PubChem CID 91878236) has the molecular formula C15H9NO4S and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-(4-cyanophenyl)sulfanylphthalic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)sulfanylphthalic acid
PubChem CID91878236
Molecular FormulaC15H9NO4S
Molecular Weight299.31 g/mol
Exact Mass299.03
IUPAC Name4-(4-cyanophenyl)sulfanylphthalic acid
SMILESN#Cc1ccc(Sc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H9NO4S/c16-8-9-1-3-10(4-2-9)21-11-5-6-12(14(17)18)13(7-11)15(19)20/h1-7H,(H,17,18)(H,19,20)
InChIKeyQGLFDXCIHQOPFV-UHFFFAOYSA-N
XLogP3.11
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
CID 91878497
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-(4-cyanophenyl)sulfanyl-5-iodobenzoic acid
CID 91877821
2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91877792
4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
CID 91876810
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
methyl 4-(4-cyanophenyl)sulfanyl-2-iodobenzoate
CID 91878439
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
4-cyano-2-iodobenzoic acid
CID 53404296

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)sulfanylphthalic acid?
The IUPAC name of 4-(4-cyanophenyl)sulfanylphthalic acid (CID 91878236) is 4-(4-cyanophenyl)sulfanylphthalic acid.
What is the SMILES notation for 4-(4-cyanophenyl)sulfanylphthalic acid?
The canonical SMILES for 4-(4-cyanophenyl)sulfanylphthalic acid is N#Cc1ccc(Sc2ccc(C(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)sulfanylphthalic acid?
The InChIKey is QGLFDXCIHQOPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4S/c16-8-9-1-3-10(4-2-9)21-11-5-6-12(14(17)18)13(7-11)15(19)20/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 4-(4-cyanophenyl)sulfanylphthalic acid?
4-(4-cyanophenyl)sulfanylphthalic acid has a molecular weight of 299.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)sulfanylphthalic acid is sourced from PubChem (CID 91878236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).