1,1,1-trifluoro-2-(sulfinatoamino)propane

C3H5F3NO2S- — CID 91315691

IUPAC1,1,1-trifluoro-2-(sulfinatoamino)propane
SMILESCC(NS(=O)[O-])C(F)(F)F
InChIInChI=1S/C3H6F3NO2S/c1-2(3(4,5)6)7-10(8)9/h2,7H,1H3,(H,8,9)/p-1
InChIKeyDLUKSMCJMVIBOL-UHFFFAOYSA-M
MW176.14 g/mol
LogP0.32
Rot. Bonds2

About 1,1,1-trifluoro-2-(sulfinatoamino)propane

1,1,1-trifluoro-2-(sulfinatoamino)propane (PubChem CID 91315691) has the molecular formula C3H5F3NO2S- and a molecular weight of 176.14 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(sulfinatoamino)propane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(sulfinatoamino)propane
PubChem CID91315691
Molecular FormulaC3H5F3NO2S-
Molecular Weight176.14 g/mol
Exact Mass176.00
IUPAC Name1,1,1-trifluoro-2-(sulfinatoamino)propane
SMILESCC(NS(=O)[O-])C(F)(F)F
InChIInChI=1S/C3H6F3NO2S/c1-2(3(4,5)6)7-10(8)9/h2,7H,1H3,(H,8,9)/p-1
InChIKeyDLUKSMCJMVIBOL-UHFFFAOYSA-M
XLogP0.32
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-3-(sulfinatoamino)propane
CID 17933131
1,1,1-Trifluoropropan-2-ylsulfamic acid
CID 17804129
potassium;N-(1,1,1-trifluoropropan-2-yl)sulfamate
CID 23705468
sodium;N-(1,1,1-trifluoropropan-2-yl)sulfamate
CID 23707325
N-(ethylsulfamoyl)-1,1,1-trifluoropropan-2-amine
CID 130383026
(2S)-1,1,1-trifluoro-2-(sulfamoylamino)propane
CID 140578437
Potassium;hydride;1,1,1-trifluoropropan-2-ylsulfamic acid
CID 173392627
Sodium;hydride;1,1,1-trifluoropropan-2-ylsulfamic acid
CID 173392635
Sodium;hydride;1,1,1-trifluoro-3-(sulfinatoamino)propane
CID 174716663
N-(1,1,1-trifluoropropan-2-yl)sulfamate
CID 17804134
1,1,1-Trifluoro-2-(sulfinoamino)propane
CID 90312733
1,1,1-Trifluoro-3-(sulfamoylamino)butane
CID 104854746

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(sulfinatoamino)propane?
The IUPAC name of 1,1,1-trifluoro-2-(sulfinatoamino)propane (CID 91315691) is 1,1,1-trifluoro-2-(sulfinatoamino)propane.
What is the SMILES notation for 1,1,1-trifluoro-2-(sulfinatoamino)propane?
The canonical SMILES for 1,1,1-trifluoro-2-(sulfinatoamino)propane is CC(NS(=O)[O-])C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(sulfinatoamino)propane?
The InChIKey is DLUKSMCJMVIBOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6F3NO2S/c1-2(3(4,5)6)7-10(8)9/h2,7H,1H3,(H,8,9)/p-1.
What are the key properties of 1,1,1-trifluoro-2-(sulfinatoamino)propane?
1,1,1-trifluoro-2-(sulfinatoamino)propane has a molecular weight of 176.14 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(sulfinatoamino)propane is sourced from PubChem (CID 91315691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).