butane;trifluoromethanesulfinate

C5H10F3O2S- — CID 174805380

IUPACbutane;trifluoromethanesulfinate
SMILESCCCC.O=S([O-])C(F)(F)F
InChIInChI=1S/C4H10.CHF3O2S/c1-3-4-2;2-1(3,4)7(5)6/h3-4H2,1-2H3;(H,5,6)/p-1
InChIKeyCXOWXETWZVZPPB-UHFFFAOYSA-M
MW191.19 g/mol
LogP2.19
Rot. Bonds1

About butane;trifluoromethanesulfinate

butane;trifluoromethanesulfinate (PubChem CID 174805380) has the molecular formula C5H10F3O2S- and a molecular weight of 191.19 g/mol. Its IUPAC name is butane;trifluoromethanesulfinate.

Molecular Properties

Compound Namebutane;trifluoromethanesulfinate
PubChem CID174805380
Molecular FormulaC5H10F3O2S-
Molecular Weight191.19 g/mol
Exact Mass191.04
IUPAC Namebutane;trifluoromethanesulfinate
SMILESCCCC.O=S([O-])C(F)(F)F
InChIInChI=1S/C4H10.CHF3O2S/c1-3-4-2;2-1(3,4)7(5)6/h3-4H2,1-2H3;(H,5,6)/p-1
InChIKeyCXOWXETWZVZPPB-UHFFFAOYSA-M
XLogP2.19
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 butane;trifluoromethanesulfinate?
The IUPAC name of butane;trifluoromethanesulfinate (CID 174805380) is butane;trifluoromethanesulfinate.
What is the SMILES notation for butane;trifluoromethanesulfinate?
The canonical SMILES for butane;trifluoromethanesulfinate is CCCC.O=S([O-])C(F)(F)F.
What is the InChIKey of butane;trifluoromethanesulfinate?
The InChIKey is CXOWXETWZVZPPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10.CHF3O2S/c1-3-4-2;2-1(3,4)7(5)6/h3-4H2,1-2H3;(H,5,6)/p-1.
What are the key properties of butane;trifluoromethanesulfinate?
butane;trifluoromethanesulfinate has a molecular weight of 191.19 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;trifluoromethanesulfinate is sourced from PubChem (CID 174805380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).