2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate

C9H14F3O4S- — CID 140758240

IUPAC2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate
SMILESO=S(=O)([O-])CC(OC1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H15F3O4S/c10-9(11,12)8(6-17(13,14)15)16-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,13,14,15)/p-1
InChIKeyONGYITWQYHFRHX-UHFFFAOYSA-M
MW275.27 g/mol
LogP1.81
Rot. Bonds4

About 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate

2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate (PubChem CID 140758240) has the molecular formula C9H14F3O4S- and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate
PubChem CID140758240
Molecular FormulaC9H14F3O4S-
Molecular Weight275.27 g/mol
Exact Mass275.06
IUPAC Name2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate
SMILESO=S(=O)([O-])CC(OC1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H15F3O4S/c10-9(11,12)8(6-17(13,14)15)16-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,13,14,15)/p-1
InChIKeyONGYITWQYHFRHX-UHFFFAOYSA-M
XLogP1.81
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate (CID 140758240) is 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate is O=S(=O)([O-])CC(OC1CCCCC1)C(F)(F)F.
What is the InChIKey of 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is ONGYITWQYHFRHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15F3O4S/c10-9(11,12)8(6-17(13,14)15)16-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,13,14,15)/p-1.
What are the key properties of 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate?
2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 275.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 140758240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).