2-methyl-2-prop-2-enylsulfonylpropanoic acid

C7H12O4S — CID 82180724

IUPAC2-methyl-2-prop-2-enylsulfonylpropanoic acid
SMILESC=CCS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H12O4S/c1-4-5-12(10,11)7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
InChIKeyWOSMOSXLMLPNMV-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.45
Rot. Bonds4

About 2-methyl-2-prop-2-enylsulfonylpropanoic acid

2-methyl-2-prop-2-enylsulfonylpropanoic acid (PubChem CID 82180724) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-methyl-2-prop-2-enylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-prop-2-enylsulfonylpropanoic acid
PubChem CID82180724
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-methyl-2-prop-2-enylsulfonylpropanoic acid
SMILESC=CCS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H12O4S/c1-4-5-12(10,11)7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
InChIKeyWOSMOSXLMLPNMV-UHFFFAOYSA-N
XLogP0.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid
CID 82180555
2-(2-aminoethylsulfonyl)-2-methylpropanoic acid
CID 82180040
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
CID 59253211
2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid
CID 106725039
5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid
CID 82182721
chloromethane;prop-2-ene-1-sulfonamide
CID 174937700
2-methyl-3-oxopent-4-ene-2-sulfonic acid
CID 140997658
2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid
CID 81229414
2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid
CID 79673279
(1-fluoro-1-prop-2-enylsulfonylprop-2-enyl) prop-2-enoate
CID 88617279
2-methyl-3-methylsulfonyl-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167725948
dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid
CID 87375261

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-prop-2-enylsulfonylpropanoic acid?
The IUPAC name of 2-methyl-2-prop-2-enylsulfonylpropanoic acid (CID 82180724) is 2-methyl-2-prop-2-enylsulfonylpropanoic acid.
What is the SMILES notation for 2-methyl-2-prop-2-enylsulfonylpropanoic acid?
The canonical SMILES for 2-methyl-2-prop-2-enylsulfonylpropanoic acid is C=CCS(=O)(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-prop-2-enylsulfonylpropanoic acid?
The InChIKey is WOSMOSXLMLPNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4-5-12(10,11)7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9).
What are the key properties of 2-methyl-2-prop-2-enylsulfonylpropanoic acid?
2-methyl-2-prop-2-enylsulfonylpropanoic acid has a molecular weight of 192.24 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-2-enylsulfonylpropanoic acid is sourced from PubChem (CID 82180724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).