2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid

C16H14O4S — CID 82052354

IUPAC2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
SMILESCOc1ccc(C(=O)CSc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H14O4S/c1-20-15-8-7-11(9-13(15)16(18)19)14(17)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyLNNCHBANECRJTR-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.37
Rot. Bonds6

About 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid

2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid (PubChem CID 82052354) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
PubChem CID82052354
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
SMILESCOc1ccc(C(=O)CSc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H14O4S/c1-20-15-8-7-11(9-13(15)16(18)19)14(17)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyLNNCHBANECRJTR-UHFFFAOYSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 71471076
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
2-(4-bromophenyl)sulfanyl-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43222143
2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191547
8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18894865
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
1-(2-fluoro-3-methoxyphenyl)-2-phenylsulfanylethanone
CID 82808492
1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
CID 43218398
2-(4-chlorophenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220181
1-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)sulfanylethanone
CID 43231211
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid?
The IUPAC name of 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid (CID 82052354) is 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid is COc1ccc(C(=O)CSc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid?
The InChIKey is LNNCHBANECRJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-20-15-8-7-11(9-13(15)16(18)19)14(17)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid?
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid is sourced from PubChem (CID 82052354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).