4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid

C17H14O6S — CID 91878701

IUPAC4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(Sc2ccc(CC(=O)O)cc2)ccc1C(=O)O
InChIInChI=1S/C17H14O6S/c1-23-17(22)14-9-12(6-7-13(14)16(20)21)24-11-4-2-10(3-5-11)8-15(18)19/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyAEGWDZYJPHATBY-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.95
Rot. Bonds6

About 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid

4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid (PubChem CID 91878701) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
PubChem CID91878701
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(Sc2ccc(CC(=O)O)cc2)ccc1C(=O)O
InChIInChI=1S/C17H14O6S/c1-23-17(22)14-9-12(6-7-13(14)16(20)21)24-11-4-2-10(3-5-11)8-15(18)19/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyAEGWDZYJPHATBY-UHFFFAOYSA-N
XLogP2.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878695
2-ethoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878765
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
CID 91879403

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid (CID 91878701) is 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid is COC(=O)c1cc(Sc2ccc(CC(=O)O)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid?
The InChIKey is AEGWDZYJPHATBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-23-17(22)14-9-12(6-7-13(14)16(20)21)24-11-4-2-10(3-5-11)8-15(18)19/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid?
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid has a molecular weight of 346.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 91878701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).