2-(tert-butylsulfinylmethyl)benzoic acid

C12H16O3S — CID 61302749

IUPAC2-(tert-butylsulfinylmethyl)benzoic acid
SMILESCC(C)(C)S(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H16O3S/c1-12(2,3)16(15)8-9-6-4-5-7-10(9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyLOIGYMOEVSDUJA-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.43
Rot. Bonds3

About 2-(tert-butylsulfinylmethyl)benzoic acid

2-(tert-butylsulfinylmethyl)benzoic acid (PubChem CID 61302749) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(tert-butylsulfinylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfinylmethyl)benzoic acid
PubChem CID61302749
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(tert-butylsulfinylmethyl)benzoic acid
SMILESCC(C)(C)S(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H16O3S/c1-12(2,3)16(15)8-9-6-4-5-7-10(9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyLOIGYMOEVSDUJA-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-carboxyphenyl)methanesulfinate
CID 57244136
2-(2-amino-2-methylpropyl)benzoic acid
CID 175240257
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
CID 61303781
2-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 61290747
2-(2-methoxy-2-methylpropyl)benzoic acid
CID 117111489
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid
CID 174996874
2-(2-oxobutyl)benzoic acid
CID 12758327
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
2-[(2-amino-2-methylpropyl)sulfinylmethyl]benzamide
CID 81189474
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfinylmethyl)benzoic acid?
The IUPAC name of 2-(tert-butylsulfinylmethyl)benzoic acid (CID 61302749) is 2-(tert-butylsulfinylmethyl)benzoic acid.
What is the SMILES notation for 2-(tert-butylsulfinylmethyl)benzoic acid?
The canonical SMILES for 2-(tert-butylsulfinylmethyl)benzoic acid is CC(C)(C)S(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-(tert-butylsulfinylmethyl)benzoic acid?
The InChIKey is LOIGYMOEVSDUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2,3)16(15)8-9-6-4-5-7-10(9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14).
What are the key properties of 2-(tert-butylsulfinylmethyl)benzoic acid?
2-(tert-butylsulfinylmethyl)benzoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfinylmethyl)benzoic acid is sourced from PubChem (CID 61302749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).