2-methyl-3-(4-methylpentylsulfonyl)propanoic acid

C10H20O4S — CID 83157149

IUPAC2-methyl-3-(4-methylpentylsulfonyl)propanoic acid
SMILESCC(C)CCCS(=O)(=O)CC(C)C(=O)O
InChIInChI=1S/C10H20O4S/c1-8(2)5-4-6-15(13,14)7-9(3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKeyCCKYMOOUZQWJNZ-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.56
Rot. Bonds7

About 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid

2-methyl-3-(4-methylpentylsulfonyl)propanoic acid (PubChem CID 83157149) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methylpentylsulfonyl)propanoic acid
PubChem CID83157149
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name2-methyl-3-(4-methylpentylsulfonyl)propanoic acid
SMILESCC(C)CCCS(=O)(=O)CC(C)C(=O)O
InChIInChI=1S/C10H20O4S/c1-8(2)5-4-6-15(13,14)7-9(3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKeyCCKYMOOUZQWJNZ-UHFFFAOYSA-N
XLogP1.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid
CID 63666927
5-(fluoromethylsulfonyl)-2-methylpentanoic acid
CID 84723411
2,11-dimethyldodecanoic acid
CID 22251841
2,9-dimethyldecanoic acid
CID 22251838
3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
CID 105354640
5-ethylsulfonyl-2-propan-2-ylpentanoic acid
CID 65098306
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 64916318
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 64914330
7-ethylsulfonyl-4-methylheptan-3-one
CID 65097723
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
3-ethylsulfonyl-2-(methylamino)propanoic acid
CID 83986201
4-(dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid
CID 90883716

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid (CID 83157149) is 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid is CC(C)CCCS(=O)(=O)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid?
The InChIKey is CCKYMOOUZQWJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-8(2)5-4-6-15(13,14)7-9(3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid?
2-methyl-3-(4-methylpentylsulfonyl)propanoic acid has a molecular weight of 236.33 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylpentylsulfonyl)propanoic acid is sourced from PubChem (CID 83157149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).