(3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H13F9O3S — CID 135076681

IUPAC(3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC1=CC(c2ccccc2)CCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F9O3S/c17-13(18,15(21,22)23)14(19,20)16(24,25)29(26,27)28-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2
InChIKeyWWPIMQNQIXVIJW-UHFFFAOYSA-N
MW456.33 g/mol
LogP5.61
Rot. Bonds6

About (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 135076681) has the molecular formula C16H13F9O3S and a molecular weight of 456.33 g/mol. Its IUPAC name is (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID135076681
Molecular FormulaC16H13F9O3S
Molecular Weight456.33 g/mol
Exact Mass456.04
IUPAC Name(3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC1=CC(c2ccccc2)CCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F9O3S/c17-13(18,15(21,22)23)14(19,20)16(24,25)29(26,27)28-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2
InChIKeyWWPIMQNQIXVIJW-UHFFFAOYSA-N
XLogP5.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 135076681) is (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OC1=CC(c2ccccc2)CCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WWPIMQNQIXVIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9O3S/c17-13(18,15(21,22)23)14(19,20)16(24,25)29(26,27)28-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2.
What are the key properties of (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 456.33 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylcyclohexen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 135076681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).