4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid

C17H13NO4S — CID 91878776

IUPAC4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C17H13NO4S/c1-2-22-17(21)15-8-7-14(9-12(15)10-18)23-13-5-3-11(4-6-13)16(19)20/h3-9H,2H2,1H3,(H,19,20)
InChIKeyJKMPVVXPSXPIFP-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.58
Rot. Bonds5

About 4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid

4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid (PubChem CID 91878776) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
PubChem CID91878776
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C17H13NO4S/c1-2-22-17(21)15-8-7-14(9-12(15)10-18)23-13-5-3-11(4-6-13)16(19)20/h3-9H,2H2,1H3,(H,19,20)
InChIKeyJKMPVVXPSXPIFP-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

4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878266
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
CID 91876810
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 4-phenylsulfanylbenzoate
CID 15573904

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid (CID 91878776) is 4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid is CCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1C#N.
What is the InChIKey of 4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid?
The InChIKey is JKMPVVXPSXPIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-2-22-17(21)15-8-7-14(9-12(15)10-18)23-13-5-3-11(4-6-13)16(19)20/h3-9H,2H2,1H3,(H,19,20).
What are the key properties of 4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid?
4-(3-cyano-4-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-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).