2-methyl-2-(3-methylbutylsulfonyl)propanoic acid

C9H18O4S — CID 59253211

IUPAC2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
SMILESCC(C)CCS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-7(2)5-6-14(12,13)9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyNPCFLFDWVKHECM-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.31
Rot. Bonds5

About 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid

2-methyl-2-(3-methylbutylsulfonyl)propanoic acid (PubChem CID 59253211) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
PubChem CID59253211
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
SMILESCC(C)CCS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-7(2)5-6-14(12,13)9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyNPCFLFDWVKHECM-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid (CID 59253211) is 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid is CC(C)CCS(=O)(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid?
The InChIKey is NPCFLFDWVKHECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-7(2)5-6-14(12,13)9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid?
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid has a molecular weight of 222.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylbutylsulfonyl)propanoic acid is sourced from PubChem (CID 59253211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).