4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid

C17H13NO4S — CID 91878266

IUPAC4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1cc(C#N)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13NO4S/c1-2-22-17(21)14-9-11(10-18)3-8-15(14)23-13-6-4-12(5-7-13)16(19)20/h3-9H,2H2,1H3,(H,19,20)
InChIKeySYKLJXMOKQTGMD-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.58
Rot. Bonds5

About 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid

4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid (PubChem CID 91878266) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
PubChem CID91878266
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1cc(C#N)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13NO4S/c1-2-22-17(21)14-9-11(10-18)3-8-15(14)23-13-6-4-12(5-7-13)16(19)20/h3-9H,2H2,1H3,(H,19,20)
InChIKeySYKLJXMOKQTGMD-UHFFFAOYSA-N
XLogP3.58
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
CID 91878316
ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate
CID 91877262
4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878776
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877880

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid (CID 91878266) is 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid is CCOC(=O)c1cc(C#N)ccc1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid?
The InChIKey is SYKLJXMOKQTGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-2-22-17(21)14-9-11(10-18)3-8-15(14)23-13-6-4-12(5-7-13)16(19)20/h3-9H,2H2,1H3,(H,19,20).
What are the key properties of 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid?
4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).