(3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid

C10H18O4S — CID 146223135

IUPAC(3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid
SMILESCC(C)C1CCC(CS(=O)(=O)O)CC1=O
InChIInChI=1S/C10H18O4S/c1-7(2)9-4-3-8(5-10(9)11)6-15(12,13)14/h7-9H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyZYWJUZRXMUUJAQ-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.52
Rot. Bonds3

About (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid

(3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid (PubChem CID 146223135) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid.

Molecular Properties

Compound Name(3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid
PubChem CID146223135
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid
SMILESCC(C)C1CCC(CS(=O)(=O)O)CC1=O
InChIInChI=1S/C10H18O4S/c1-7(2)9-4-3-8(5-10(9)11)6-15(12,13)14/h7-9H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyZYWJUZRXMUUJAQ-UHFFFAOYSA-N
XLogP1.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid?
The IUPAC name of (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid (CID 146223135) is (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid.
What is the SMILES notation for (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid?
The canonical SMILES for (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid is CC(C)C1CCC(CS(=O)(=O)O)CC1=O.
What is the InChIKey of (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid?
The InChIKey is ZYWJUZRXMUUJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-7(2)9-4-3-8(5-10(9)11)6-15(12,13)14/h7-9H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid?
(3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid has a molecular weight of 234.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4-propan-2-ylcyclohexyl)methanesulfonic acid is sourced from PubChem (CID 146223135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).