2-(trifluoromethoxy)cyclohexane-1-sulfinate

C7H10F3O3S- — CID 147091773

IUPAC2-(trifluoromethoxy)cyclohexane-1-sulfinate
SMILESO=S([O-])C1CCCCC1OC(F)(F)F
InChIInChI=1S/C7H11F3O3S/c8-7(9,10)13-5-3-1-2-4-6(5)14(11)12/h5-6H,1-4H2,(H,11,12)/p-1
InChIKeyPSZUOUVDISPQHV-UHFFFAOYSA-M
MW231.21 g/mol
LogP1.71
Rot. Bonds2

About 2-(trifluoromethoxy)cyclohexane-1-sulfinate

2-(trifluoromethoxy)cyclohexane-1-sulfinate (PubChem CID 147091773) has the molecular formula C7H10F3O3S- and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-(trifluoromethoxy)cyclohexane-1-sulfinate.

Molecular Properties

Compound Name2-(trifluoromethoxy)cyclohexane-1-sulfinate
PubChem CID147091773
Molecular FormulaC7H10F3O3S-
Molecular Weight231.21 g/mol
Exact Mass231.03
IUPAC Name2-(trifluoromethoxy)cyclohexane-1-sulfinate
SMILESO=S([O-])C1CCCCC1OC(F)(F)F
InChIInChI=1S/C7H11F3O3S/c8-7(9,10)13-5-3-1-2-4-6(5)14(11)12/h5-6H,1-4H2,(H,11,12)/p-1
InChIKeyPSZUOUVDISPQHV-UHFFFAOYSA-M
XLogP1.71
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)cyclohexane-1-sulfinate?
The IUPAC name of 2-(trifluoromethoxy)cyclohexane-1-sulfinate (CID 147091773) is 2-(trifluoromethoxy)cyclohexane-1-sulfinate.
What is the SMILES notation for 2-(trifluoromethoxy)cyclohexane-1-sulfinate?
The canonical SMILES for 2-(trifluoromethoxy)cyclohexane-1-sulfinate is O=S([O-])C1CCCCC1OC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)cyclohexane-1-sulfinate?
The InChIKey is PSZUOUVDISPQHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11F3O3S/c8-7(9,10)13-5-3-1-2-4-6(5)14(11)12/h5-6H,1-4H2,(H,11,12)/p-1.
What are the key properties of 2-(trifluoromethoxy)cyclohexane-1-sulfinate?
2-(trifluoromethoxy)cyclohexane-1-sulfinate has a molecular weight of 231.21 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)cyclohexane-1-sulfinate is sourced from PubChem (CID 147091773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).