(4-cyclohexylphenyl) difluoromethanesulfonate

C13H16F2O3S — CID 58435987

IUPAC(4-cyclohexylphenyl) difluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCCCC2)cc1)C(F)F
InChIInChI=1S/C13H16F2O3S/c14-13(15)19(16,17)18-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2
InChIKeyDZHLYXZWBPYLCI-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.67
Rot. Bonds4

About (4-cyclohexylphenyl) difluoromethanesulfonate

(4-cyclohexylphenyl) difluoromethanesulfonate (PubChem CID 58435987) has the molecular formula C13H16F2O3S and a molecular weight of 290.33 g/mol. Its IUPAC name is (4-cyclohexylphenyl) difluoromethanesulfonate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) difluoromethanesulfonate
PubChem CID58435987
Molecular FormulaC13H16F2O3S
Molecular Weight290.33 g/mol
Exact Mass290.08
IUPAC Name(4-cyclohexylphenyl) difluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCCCC2)cc1)C(F)F
InChIInChI=1S/C13H16F2O3S/c14-13(15)19(16,17)18-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2
InChIKeyDZHLYXZWBPYLCI-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.67
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 (4-cyclohexylphenyl) difluoromethanesulfonate?
The IUPAC name of (4-cyclohexylphenyl) difluoromethanesulfonate (CID 58435987) is (4-cyclohexylphenyl) difluoromethanesulfonate.
What is the SMILES notation for (4-cyclohexylphenyl) difluoromethanesulfonate?
The canonical SMILES for (4-cyclohexylphenyl) difluoromethanesulfonate is O=S(=O)(Oc1ccc(C2CCCCC2)cc1)C(F)F.
What is the InChIKey of (4-cyclohexylphenyl) difluoromethanesulfonate?
The InChIKey is DZHLYXZWBPYLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3S/c14-13(15)19(16,17)18-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2.
What are the key properties of (4-cyclohexylphenyl) difluoromethanesulfonate?
(4-cyclohexylphenyl) difluoromethanesulfonate has a molecular weight of 290.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) difluoromethanesulfonate is sourced from PubChem (CID 58435987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).