3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid

C20H22O4S — CID 71471076

IUPAC3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(C(=O)CSc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C20H22O4S/c1-20(2,3)16-11-13(10-15(19(22)23)18(16)24-4)17(21)12-25-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyUOICTHVLGVQMDE-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.67
Rot. Bonds6

About 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid

3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid (PubChem CID 71471076) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
PubChem CID71471076
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Name3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(C(=O)CSc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C20H22O4S/c1-20(2,3)16-11-13(10-15(19(22)23)18(16)24-4)17(21)12-25-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyUOICTHVLGVQMDE-UHFFFAOYSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
(NE)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-phenylsulfanylethylidene]hydroxylamine
CID 71471081
1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone
CID 71471507
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanone
CID 65142436
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784713
1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
CID 43218398
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
1-(3-fluoro-5-methylphenyl)-2-phenylsulfanylethanone
CID 79704304
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191547
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid?
The IUPAC name of 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid (CID 71471076) is 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid.
What is the SMILES notation for 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid?
The canonical SMILES for 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid is COc1c(C(=O)O)cc(C(=O)CSc2ccccc2)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid?
The InChIKey is UOICTHVLGVQMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-20(2,3)16-11-13(10-15(19(22)23)18(16)24-4)17(21)12-25-14-8-6-5-7-9-14/h5-11H,12H2,1-4H3,(H,22,23).
What are the key properties of 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid?
3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid has a molecular weight of 358.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid is sourced from PubChem (CID 71471076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).