2-cyclohexylsulfonyl-3-methylbutanoic acid

C11H20O4S — CID 50986530

IUPAC2-cyclohexylsulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C11H20O4S/c1-8(2)10(11(12)13)16(14,15)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyRZCUHVRKXPGBBB-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.84
Rot. Bonds4

About 2-cyclohexylsulfonyl-3-methylbutanoic acid

2-cyclohexylsulfonyl-3-methylbutanoic acid (PubChem CID 50986530) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-cyclohexylsulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-cyclohexylsulfonyl-3-methylbutanoic acid
PubChem CID50986530
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-cyclohexylsulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C11H20O4S/c1-8(2)10(11(12)13)16(14,15)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyRZCUHVRKXPGBBB-UHFFFAOYSA-N
XLogP1.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfonyl-3-methylbutanoic acid?
The IUPAC name of 2-cyclohexylsulfonyl-3-methylbutanoic acid (CID 50986530) is 2-cyclohexylsulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-cyclohexylsulfonyl-3-methylbutanoic acid?
The canonical SMILES for 2-cyclohexylsulfonyl-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfonyl-3-methylbutanoic acid?
The InChIKey is RZCUHVRKXPGBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-8(2)10(11(12)13)16(14,15)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-cyclohexylsulfonyl-3-methylbutanoic acid?
2-cyclohexylsulfonyl-3-methylbutanoic acid has a molecular weight of 248.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 50986530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).