3-(2-methylpropylsulfonyl)propanoic acid

C7H14O4S — CID 24710331

IUPAC3-(2-methylpropylsulfonyl)propanoic acid
SMILESCC(C)CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H14O4S/c1-6(2)5-12(10,11)4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyXJLPWYIJJYRDRS-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.53
Rot. Bonds5

About 3-(2-methylpropylsulfonyl)propanoic acid

3-(2-methylpropylsulfonyl)propanoic acid (PubChem CID 24710331) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-(2-methylpropylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylpropylsulfonyl)propanoic acid
PubChem CID24710331
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name3-(2-methylpropylsulfonyl)propanoic acid
SMILESCC(C)CS(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H14O4S/c1-6(2)5-12(10,11)4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyXJLPWYIJJYRDRS-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.53
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
1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
CID 428044
3-(Methylsulfonyl)propanoic acid
CID 120308
2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
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-Carboxy-ethanesulfinyl)-propionic acid
CID 2828740
3-(Butylsulfinyl)propanoic acid
CID 19105830

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfonyl)propanoic acid?
The IUPAC name of 3-(2-methylpropylsulfonyl)propanoic acid (CID 24710331) is 3-(2-methylpropylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(2-methylpropylsulfonyl)propanoic acid?
The canonical SMILES for 3-(2-methylpropylsulfonyl)propanoic acid is CC(C)CS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-(2-methylpropylsulfonyl)propanoic acid?
The InChIKey is XJLPWYIJJYRDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-6(2)5-12(10,11)4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 3-(2-methylpropylsulfonyl)propanoic acid?
3-(2-methylpropylsulfonyl)propanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfonyl)propanoic acid is sourced from PubChem (CID 24710331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).