2-methyl-2-propan-2-ylsulfonylpropanoic acid

C7H14O4S — CID 59704002

IUPAC2-methyl-2-propan-2-ylsulfonylpropanoic acid
SMILESCC(C)S(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H14O4S/c1-5(2)12(10,11)7(3,4)6(8)9/h5H,1-4H3,(H,8,9)
InChIKeyUWUIBWWZAKZXIM-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.67
Rot. Bonds3

About 2-methyl-2-propan-2-ylsulfonylpropanoic acid

2-methyl-2-propan-2-ylsulfonylpropanoic acid (PubChem CID 59704002) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-methyl-2-propan-2-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-propan-2-ylsulfonylpropanoic acid
PubChem CID59704002
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-methyl-2-propan-2-ylsulfonylpropanoic acid
SMILESCC(C)S(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H14O4S/c1-5(2)12(10,11)7(3,4)6(8)9/h5H,1-4H3,(H,8,9)
InChIKeyUWUIBWWZAKZXIM-UHFFFAOYSA-N
XLogP0.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3'-Sulfonylbis(propanoic acid)
CID 80512
3-(Butylsulphonyl)-propanoic acid
CID 4290313
3-(Methylsulfonyl)propanoic acid
CID 120308
2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
2-(Ethanesulfonyl)acetic acid
CID 21407722
2-(Methanesulfinyl)-2-methylpropanoic acid
CID 199084
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
2-(Butane-1-sulfonyl)acetic acid
CID 5302379
2-(Propane-2-sulfonyl)acetic acid
CID 21501532
2-(Propane-2-sulfonyl)propanoic acid
CID 24692632
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506
3-(2-Methylpropanesulfonyl)propanoic acid
CID 24710331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propan-2-ylsulfonylpropanoic acid?
The IUPAC name of 2-methyl-2-propan-2-ylsulfonylpropanoic acid (CID 59704002) is 2-methyl-2-propan-2-ylsulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-2-propan-2-ylsulfonylpropanoic acid?
The canonical SMILES for 2-methyl-2-propan-2-ylsulfonylpropanoic acid is CC(C)S(=O)(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-propan-2-ylsulfonylpropanoic acid?
The InChIKey is UWUIBWWZAKZXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-5(2)12(10,11)7(3,4)6(8)9/h5H,1-4H3,(H,8,9).
What are the key properties of 2-methyl-2-propan-2-ylsulfonylpropanoic acid?
2-methyl-2-propan-2-ylsulfonylpropanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propan-2-ylsulfonylpropanoic acid is sourced from PubChem (CID 59704002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).