2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid

C12H16O4S — CID 115047804

IUPAC2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
SMILESCC(C)(CS(C)(=O)=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H16O4S/c1-12(2,8-17(3,15)16)10-7-5-4-6-9(10)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyFFDHFDWXOJYOIQ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.71
Rot. Bonds4

About 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid

2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid (PubChem CID 115047804) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
PubChem CID115047804
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
SMILESCC(C)(CS(C)(=O)=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H16O4S/c1-12(2,8-17(3,15)16)10-7-5-4-6-9(10)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyFFDHFDWXOJYOIQ-UHFFFAOYSA-N
XLogP1.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
2-(2-methoxypropan-2-yl)benzoic acid
CID 117111487
2-(1-amino-1-sulfopropyl)benzoic acid
CID 175187681
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
2-(2-methylsulfonylethylamino)benzoic acid
CID 62230522
2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)
CID 134850850
2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid
CID 68780546
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
CID 125454343
2-hydroxybenzoic acid;2-[2-(2-hydroxyphenyl)propan-2-yl]phenol
CID 174517600
2-[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-methylpropan-2-yl]benzoic acid
CID 141206071
2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid
CID 154510347

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid?
The IUPAC name of 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid (CID 115047804) is 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid.
What is the SMILES notation for 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid?
The canonical SMILES for 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid is CC(C)(CS(C)(=O)=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid?
The InChIKey is FFDHFDWXOJYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,8-17(3,15)16)10-7-5-4-6-9(10)11(13)14/h4-7H,8H2,1-3H3,(H,13,14).
What are the key properties of 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid?
2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid has a molecular weight of 256.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid is sourced from PubChem (CID 115047804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).