2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

C17H16O4S — CID 91879440

IUPAC2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCCc1ccc(Sc2ccc(C(=O)OC)cc2)cc1C(=O)O
InChIInChI=1S/C17H16O4S/c1-3-11-4-9-14(10-15(11)16(18)19)22-13-7-5-12(6-8-13)17(20)21-2/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyGLHQQAVTWVVBGN-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.88
Rot. Bonds5

About 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (PubChem CID 91879440) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
PubChem CID91879440
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCCc1ccc(Sc2ccc(C(=O)OC)cc2)cc1C(=O)O
InChIInChI=1S/C17H16O4S/c1-3-11-4-9-14(10-15(11)16(18)19)22-13-7-5-12(6-8-13)17(20)21-2/h4-10H,3H2,1-2H3,(H,18,19)
InChIKeyGLHQQAVTWVVBGN-UHFFFAOYSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
CID 91878497
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (CID 91879440) is 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is CCc1ccc(Sc2ccc(C(=O)OC)cc2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The InChIKey is GLHQQAVTWVVBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-3-11-4-9-14(10-15(11)16(18)19)22-13-7-5-12(6-8-13)17(20)21-2/h4-10H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid has a molecular weight of 316.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91879440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).