2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid

C16H16O4S — CID 106794194

IUPAC2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
SMILESCOc1cccc(SCc2ccc(C(=O)O)c(OC)c2)c1
InChIInChI=1S/C16H16O4S/c1-19-12-4-3-5-13(9-12)21-10-11-6-7-14(16(17)18)15(8-11)20-2/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyYDTFJIHYEFNLIL-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.69
Rot. Bonds6

About 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid

2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid (PubChem CID 106794194) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
PubChem CID106794194
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
SMILESCOc1cccc(SCc2ccc(C(=O)O)c(OC)c2)c1
InChIInChI=1S/C16H16O4S/c1-19-12-4-3-5-13(9-12)21-10-11-6-7-14(16(17)18)15(8-11)20-2/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyYDTFJIHYEFNLIL-UHFFFAOYSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 107908839
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
[2-methoxy-5-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 65338277
2-(2-aminophenyl)-4-[(3-methoxyphenyl)sulfanylmethyl]benzamide
CID 66894427
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-[(3-methoxyphenyl)sulfanylmethyl]-N-phenylbenzamide
CID 35042620
[5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]boronic acid
CID 62647041

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid (CID 106794194) is 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid is COc1cccc(SCc2ccc(C(=O)O)c(OC)c2)c1.
What is the InChIKey of 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
The InChIKey is YDTFJIHYEFNLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-12-4-3-5-13(9-12)21-10-11-6-7-14(16(17)18)15(8-11)20-2/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 106794194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).