4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one

C13H18O4S2 — CID 173079675

IUPAC4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1CCCCC1S
InChIInChI=1S/C7H8O3S.C6H10OS/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6(5)8/h2-5H,1H3,(H,8,9,10);6,8H,1-4H2
InChIKeyKHOYTLBOIGMXCZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.67
Rot. Bonds1

About 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one

4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one (PubChem CID 173079675) has the molecular formula C13H18O4S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one
PubChem CID173079675
Molecular FormulaC13H18O4S2
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Name4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1CCCCC1S
InChIInChI=1S/C7H8O3S.C6H10OS/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6(5)8/h2-5H,1H3,(H,8,9,10);6,8H,1-4H2
InChIKeyKHOYTLBOIGMXCZ-UHFFFAOYSA-N
XLogP2.67
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one?
The IUPAC name of 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one (CID 173079675) is 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one is Cc1ccc(S(=O)(=O)O)cc1.O=C1CCCCC1S.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one?
The InChIKey is KHOYTLBOIGMXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H10OS/c1-6-2-4-7(5-3-6)11(8,9)10;7-5-3-1-2-4-6(5)8/h2-5H,1H3,(H,8,9,10);6,8H,1-4H2.
What are the key properties of 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one?
4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one is sourced from PubChem (CID 173079675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).