2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid

C15H14O4S — CID 91879791

IUPAC2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1cc(Sc2ccc(CC(=O)O)cc2)ccc1O
InChIInChI=1S/C15H14O4S/c1-19-14-9-12(6-7-13(14)16)20-11-4-2-10(3-5-11)8-15(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyLTMDTLJRTLCESG-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid

2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid (PubChem CID 91879791) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
PubChem CID91879791
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1cc(Sc2ccc(CC(=O)O)cc2)ccc1O
InChIInChI=1S/C15H14O4S/c1-19-14-9-12(6-7-13(14)16)20-11-4-2-10(3-5-11)8-15(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyLTMDTLJRTLCESG-UHFFFAOYSA-N
XLogP3.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91877992
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[5-(4-iodophenyl)sulfanyl-2-methoxyphenyl]acetic acid
CID 91877906
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878415

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid (CID 91879791) is 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid is COc1cc(Sc2ccc(CC(=O)O)cc2)ccc1O.
What is the InChIKey of 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid?
The InChIKey is LTMDTLJRTLCESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-19-14-9-12(6-7-13(14)16)20-11-4-2-10(3-5-11)8-15(17)18/h2-7,9,16H,8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid?
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid has a molecular weight of 290.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).