cyclohexyl cyclohexanesulfonate

C12H22O3S — CID 22650012

IUPACcyclohexyl cyclohexanesulfonate
SMILESO=S(=O)(OC1CCCCC1)C1CCCCC1
InChIInChI=1S/C12H22O3S/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h11-12H,1-10H2
InChIKeyNKGSFUKVOVFTQE-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.00
Rot. Bonds3

About cyclohexyl cyclohexanesulfonate

cyclohexyl cyclohexanesulfonate (PubChem CID 22650012) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is cyclohexyl cyclohexanesulfonate.

Molecular Properties

Compound Namecyclohexyl cyclohexanesulfonate
PubChem CID22650012
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namecyclohexyl cyclohexanesulfonate
SMILESO=S(=O)(OC1CCCCC1)C1CCCCC1
InChIInChI=1S/C12H22O3S/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h11-12H,1-10H2
InChIKeyNKGSFUKVOVFTQE-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl cyclohexanesulfonate?
The IUPAC name of cyclohexyl cyclohexanesulfonate (CID 22650012) is cyclohexyl cyclohexanesulfonate.
What is the SMILES notation for cyclohexyl cyclohexanesulfonate?
The canonical SMILES for cyclohexyl cyclohexanesulfonate is O=S(=O)(OC1CCCCC1)C1CCCCC1.
What is the InChIKey of cyclohexyl cyclohexanesulfonate?
The InChIKey is NKGSFUKVOVFTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h11-12H,1-10H2.
What are the key properties of cyclohexyl cyclohexanesulfonate?
cyclohexyl cyclohexanesulfonate has a molecular weight of 246.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl cyclohexanesulfonate is sourced from PubChem (CID 22650012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).