2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid

C17H16O5S — CID 91879093

IUPAC2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C17H16O5S/c1-3-22-17(20)14-9-8-13(10-15(14)16(18)19)23-12-6-4-11(21-2)5-7-12/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyCFHVOKYNSQLLGS-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.72
Rot. Bonds6

About 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid

2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid (PubChem CID 91879093) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
PubChem CID91879093
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C17H16O5S/c1-3-22-17(20)14-9-8-13(10-15(14)16(18)19)23-12-6-4-11(21-2)5-7-12/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyCFHVOKYNSQLLGS-UHFFFAOYSA-N
XLogP3.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878776

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid (CID 91879093) is 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid is CCOC(=O)c1ccc(Sc2ccc(OC)cc2)cc1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid?
The InChIKey is CFHVOKYNSQLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-3-22-17(20)14-9-8-13(10-15(14)16(18)19)23-12-6-4-11(21-2)5-7-12/h4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid?
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid has a molecular weight of 332.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91879093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).