5-ethylsulfanyl-2-methoxycarbonylbenzoic acid

C11H12O4S — CID 91876166

IUPAC5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
SMILESCCSc1ccc(C(=O)OC)c(C(=O)O)c1
InChIInChI=1S/C11H12O4S/c1-3-16-7-4-5-8(11(14)15-2)9(6-7)10(12)13/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyVFFARKKHUQDPIJ-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.28
Rot. Bonds4

About 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid

5-ethylsulfanyl-2-methoxycarbonylbenzoic acid (PubChem CID 91876166) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
PubChem CID91876166
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
SMILESCCSc1ccc(C(=O)OC)c(C(=O)O)c1
InChIInChI=1S/C11H12O4S/c1-3-16-7-4-5-8(11(14)15-2)9(6-7)10(12)13/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyVFFARKKHUQDPIJ-UHFFFAOYSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
CID 166157652
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid
CID 22025691

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid?
The IUPAC name of 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid (CID 91876166) is 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid is CCSc1ccc(C(=O)OC)c(C(=O)O)c1.
What is the InChIKey of 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid?
The InChIKey is VFFARKKHUQDPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-3-16-7-4-5-8(11(14)15-2)9(6-7)10(12)13/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid?
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid has a molecular weight of 240.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 91876166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).