1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate

C4H5ClF3NO4S — CID 116799171

IUPAC1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate
SMILESCC(OC(=O)NS(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C4H5ClF3NO4S/c1-2(4(6,7)8)13-3(10)9-14(5,11)12/h2H,1H3,(H,9,10)
InChIKeyUEKJCYBQQMEDJZ-UHFFFAOYSA-N
MW255.60 g/mol
LogP1.15
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate

1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate (PubChem CID 116799171) has the molecular formula C4H5ClF3NO4S and a molecular weight of 255.60 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate
PubChem CID116799171
Molecular FormulaC4H5ClF3NO4S
Molecular Weight255.60 g/mol
Exact Mass254.96
IUPAC Name1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate
SMILESCC(OC(=O)NS(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C4H5ClF3NO4S/c1-2(4(6,7)8)13-3(10)9-14(5,11)12/h2H,1H3,(H,9,10)
InChIKeyUEKJCYBQQMEDJZ-UHFFFAOYSA-N
XLogP1.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.60
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate (CID 116799171) is 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate is CC(OC(=O)NS(=O)(=O)Cl)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate?
The InChIKey is UEKJCYBQQMEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClF3NO4S/c1-2(4(6,7)8)13-3(10)9-14(5,11)12/h2H,1H3,(H,9,10).
What are the key properties of 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate?
1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate has a molecular weight of 255.60 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl N-chlorosulfonylcarbamate is sourced from PubChem (CID 116799171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).