2-methylsulfonylpropanoic acid

C4H8O4S — CID 19085957

IUPAC2-methylsulfonylpropanoic acid
SMILESCC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C4H8O4S/c1-3(4(5)6)9(2,7)8/h3H,1-2H3,(H,5,6)
InChIKeyRBKUOSVTNSIAAB-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.50
Rot. Bonds2

About 2-methylsulfonylpropanoic acid

2-methylsulfonylpropanoic acid (PubChem CID 19085957) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is 2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-methylsulfonylpropanoic acid
PubChem CID19085957
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name2-methylsulfonylpropanoic acid
SMILESCC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C4H8O4S/c1-3(4(5)6)9(2,7)8/h3H,1-2H3,(H,5,6)
InChIKeyRBKUOSVTNSIAAB-UHFFFAOYSA-N
XLogP-0.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.50
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-Methanesulfonylacetic acid
CID 3732841
2-(Ethanesulfonyl)acetic acid
CID 21407722
2-(Methanesulfinyl)-2-methylpropanoic acid
CID 199084
2-Sulfopropanoic acid
CID 423699
3-(Ethenesulfonyl)propanoic acid
CID 13931129
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
2-(Butane-1-sulfonyl)acetic acid
CID 5302379
2-(Propane-2-sulfonyl)acetic acid
CID 21501532

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylpropanoic acid?
The IUPAC name of 2-methylsulfonylpropanoic acid (CID 19085957) is 2-methylsulfonylpropanoic acid.
What is the SMILES notation for 2-methylsulfonylpropanoic acid?
The canonical SMILES for 2-methylsulfonylpropanoic acid is CC(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylpropanoic acid?
The InChIKey is RBKUOSVTNSIAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-3(4(5)6)9(2,7)8/h3H,1-2H3,(H,5,6).
What are the key properties of 2-methylsulfonylpropanoic acid?
2-methylsulfonylpropanoic acid has a molecular weight of 152.17 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylpropanoic acid is sourced from PubChem (CID 19085957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).