2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

C17H14O6S — CID 91878764

IUPAC2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(C(=O)O)c(C(=O)OC)c2)cc1
InChIInChI=1S/C17H14O6S/c1-22-16(20)10-3-5-11(6-4-10)24-12-7-8-13(15(18)19)14(9-12)17(21)23-2/h3-9H,1-2H3,(H,18,19)
InChIKeyFMJGZRMXCDFFDS-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.11
Rot. Bonds5

About 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid

2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (PubChem CID 91878764) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
PubChem CID91878764
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(C(=O)O)c(C(=O)OC)c2)cc1
InChIInChI=1S/C17H14O6S/c1-22-16(20)10-3-5-11(6-4-10)24-12-7-8-13(15(18)19)14(9-12)17(21)23-2/h3-9H,1-2H3,(H,18,19)
InChIKeyFMJGZRMXCDFFDS-UHFFFAOYSA-N
XLogP3.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
ethane;4-methoxycarbonylphthalic acid
CID 143938031
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
methyl 4-(4-hydroxy-3-iodophenyl)sulfanylbenzoate
CID 91879812
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (CID 91878764) is 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is COC(=O)c1ccc(Sc2ccc(C(=O)O)c(C(=O)OC)c2)cc1.
What is the InChIKey of 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The InChIKey is FMJGZRMXCDFFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-22-16(20)10-3-5-11(6-4-10)24-12-7-8-13(15(18)19)14(9-12)17(21)23-2/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid has a molecular weight of 346.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).