cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid

C20H26O6S2 — CID 162323448

IUPACcyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C13H18O3S.C7H8O3S/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,14,15,16);2-5H,1H3,(H,8,9,10)
InChIKeyQVMBLVQOFKSSAN-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.44
Rot. Bonds4

About cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid

cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid (PubChem CID 162323448) has the molecular formula C20H26O6S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namecyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid
PubChem CID162323448
Molecular FormulaC20H26O6S2
Molecular Weight426.56 g/mol
Exact Mass426.12
IUPAC Namecyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C13H18O3S.C7H8O3S/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,14,15,16);2-5H,1H3,(H,8,9,10)
InChIKeyQVMBLVQOFKSSAN-UHFFFAOYSA-N
XLogP4.44
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[(S)-cyclohexyl(phenyl)methyl]sulfonylpiperidine
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Frequently Asked Questions

What is the IUPAC name of cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid?
The IUPAC name of cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid (CID 162323448) is cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)C(c1ccccc1)C1CCCCC1.
What is the InChIKey of cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid?
The InChIKey is QVMBLVQOFKSSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S.C7H8O3S/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,14,15,16);2-5H,1H3,(H,8,9,10).
What are the key properties of cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid?
cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid has a molecular weight of 426.56 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 162323448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).