2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid

C17H16O5S — CID 91879209

IUPAC2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
SMILESCOC(=O)c1ccc(Sc2ccc(CC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C17H16O5S/c1-21-15-10-14(8-5-12(15)9-16(18)19)23-13-6-3-11(4-7-13)17(20)22-2/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyYSJKJMHABCRPDF-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.26
Rot. Bonds6

About 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid

2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid (PubChem CID 91879209) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
PubChem CID91879209
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
SMILESCOC(=O)c1ccc(Sc2ccc(CC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C17H16O5S/c1-21-15-10-14(8-5-12(15)9-16(18)19)23-13-6-3-11(4-7-13)17(20)22-2/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyYSJKJMHABCRPDF-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879216
2-[5-(4-iodophenyl)sulfanyl-2-methoxyphenyl]acetic acid
CID 91877906
methyl 4-(4-hydroxy-2-methoxyphenyl)sulfanylbenzoate
CID 91879834
2-[4-(4-ethoxycarbonylphenyl)sulfanyl-2-fluorophenyl]acetic acid
CID 91879296
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
1-ethyl-2-methoxy-4-(4-methoxyphenyl)sulfanylbenzene
CID 91879154
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid (CID 91879209) is 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid is COC(=O)c1ccc(Sc2ccc(CC(=O)O)c(OC)c2)cc1.
What is the InChIKey of 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid?
The InChIKey is YSJKJMHABCRPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-21-15-10-14(8-5-12(15)9-16(18)19)23-13-6-3-11(4-7-13)17(20)22-2/h3-8,10H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid?
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid has a molecular weight of 332.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).