3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid

C12H24O6S2 — CID 58214362

IUPAC3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid
SMILESCCCCC(C)CS(=O)(=O)C(CC(=O)O)CS(C)(=O)=O
InChIInChI=1S/C12H24O6S2/c1-4-5-6-10(2)8-20(17,18)11(7-12(13)14)9-19(3,15)16/h10-11H,4-9H2,1-3H3,(H,13,14)
InChIKeyJPIWBMNNGDUZSF-UHFFFAOYSA-N
MW328.45 g/mol
LogP1.12
Rot. Bonds10

About 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid

3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid (PubChem CID 58214362) has the molecular formula C12H24O6S2 and a molecular weight of 328.45 g/mol. Its IUPAC name is 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid
PubChem CID58214362
Molecular FormulaC12H24O6S2
Molecular Weight328.45 g/mol
Exact Mass328.10
IUPAC Name3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid
SMILESCCCCC(C)CS(=O)(=O)C(CC(=O)O)CS(C)(=O)=O
InChIInChI=1S/C12H24O6S2/c1-4-5-6-10(2)8-20(17,18)11(7-12(13)14)9-19(3,15)16/h10-11H,4-9H2,1-3H3,(H,13,14)
InChIKeyJPIWBMNNGDUZSF-UHFFFAOYSA-N
XLogP1.12
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid (CID 58214362) is 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid is CCCCC(C)CS(=O)(=O)C(CC(=O)O)CS(C)(=O)=O.
What is the InChIKey of 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid?
The InChIKey is JPIWBMNNGDUZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O6S2/c1-4-5-6-10(2)8-20(17,18)11(7-12(13)14)9-19(3,15)16/h10-11H,4-9H2,1-3H3,(H,13,14).
What are the key properties of 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid?
3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid has a molecular weight of 328.45 g/mol, XLogP of 1.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylhexylsulfonyl)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 58214362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).