1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane

C4H3F6NO3S — CID 174994277

IUPAC1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane
SMILESO=C(NS(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H3F6NO3S/c5-3(6,7)1(4(8,9)10)2(12)11-15(13)14/h1H,(H,11,12)(H,13,14)
InChIKeyYSKDHIVOIRJWQZ-UHFFFAOYSA-N
MW259.13 g/mol
LogP0.98
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane

1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane (PubChem CID 174994277) has the molecular formula C4H3F6NO3S and a molecular weight of 259.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane
PubChem CID174994277
Molecular FormulaC4H3F6NO3S
Molecular Weight259.13 g/mol
Exact Mass258.97
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane
SMILESO=C(NS(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H3F6NO3S/c5-3(6,7)1(4(8,9)10)2(12)11-15(13)14/h1H,(H,11,12)(H,13,14)
InChIKeyYSKDHIVOIRJWQZ-UHFFFAOYSA-N
XLogP0.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]sulfamoyl fluoride
CID 20608059
1,1,1,3,3,3-Hexafluoro-2-(sulfinatocarbamoyl)propane
CID 174994276

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane (CID 174994277) is 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane is O=C(NS(=O)O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane?
The InChIKey is YSKDHIVOIRJWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F6NO3S/c5-3(6,7)1(4(8,9)10)2(12)11-15(13)14/h1H,(H,11,12)(H,13,14).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane?
1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane has a molecular weight of 259.13 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(sulfinocarbamoyl)propane is sourced from PubChem (CID 174994277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).