2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid

C17H15ClO4S — CID 91879286

IUPAC2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2Cl)cc1
InChIInChI=1S/C17H15ClO4S/c1-2-22-17(21)12-4-6-13(7-5-12)23-15-8-3-11(9-14(15)18)10-16(19)20/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyDMFUFHNFZFISSV-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.30
Rot. Bonds6

About 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid

2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid (PubChem CID 91879286) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
PubChem CID91879286
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Name2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2Cl)cc1
InChIInChI=1S/C17H15ClO4S/c1-2-22-17(21)12-4-6-13(7-5-12)23-15-8-3-11(9-14(15)18)10-16(19)20/h3-9H,2,10H2,1H3,(H,19,20)
InChIKeyDMFUFHNFZFISSV-UHFFFAOYSA-N
XLogP4.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879216
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91879296
ethyl 4-phenylsulfanylbenzoate
CID 15573904
4-(2-chloro-4-ethylphenyl)sulfanylphenol
CID 91879878
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate
CID 70629829
ethyl 4-(2,2-dichloroacetyl)benzoate
CID 146010317

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid (CID 91879286) is 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid is CCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2Cl)cc1.
What is the InChIKey of 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid?
The InChIKey is DMFUFHNFZFISSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4S/c1-2-22-17(21)12-4-6-13(7-5-12)23-15-8-3-11(9-14(15)18)10-16(19)20/h3-9H,2,10H2,1H3,(H,19,20).
What are the key properties of 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid?
2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid has a molecular weight of 350.82 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).