5-methylsulfonyl-2-propan-2-ylpentanoic acid

C9H18O4S — CID 63191210

IUPAC5-methylsulfonyl-2-propan-2-ylpentanoic acid
SMILESCC(C)C(CCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18O4S/c1-7(2)8(9(10)11)5-4-6-14(3,12)13/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyWMEWUVFFNFIGAF-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.17
Rot. Bonds6

About 5-methylsulfonyl-2-propan-2-ylpentanoic acid

5-methylsulfonyl-2-propan-2-ylpentanoic acid (PubChem CID 63191210) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 5-methylsulfonyl-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Name5-methylsulfonyl-2-propan-2-ylpentanoic acid
PubChem CID63191210
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name5-methylsulfonyl-2-propan-2-ylpentanoic acid
SMILESCC(C)C(CCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18O4S/c1-7(2)8(9(10)11)5-4-6-14(3,12)13/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKeyWMEWUVFFNFIGAF-UHFFFAOYSA-N
XLogP1.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-propan-2-ylpentanoic acid?
The IUPAC name of 5-methylsulfonyl-2-propan-2-ylpentanoic acid (CID 63191210) is 5-methylsulfonyl-2-propan-2-ylpentanoic acid.
What is the SMILES notation for 5-methylsulfonyl-2-propan-2-ylpentanoic acid?
The canonical SMILES for 5-methylsulfonyl-2-propan-2-ylpentanoic acid is CC(C)C(CCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 5-methylsulfonyl-2-propan-2-ylpentanoic acid?
The InChIKey is WMEWUVFFNFIGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-7(2)8(9(10)11)5-4-6-14(3,12)13/h7-8H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 5-methylsulfonyl-2-propan-2-ylpentanoic acid?
5-methylsulfonyl-2-propan-2-ylpentanoic acid has a molecular weight of 222.31 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 63191210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).