1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate

C4H5F6NO3S — CID 146244224

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate
SMILESCNS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H5F6NO3S/c1-11-15(12,13)14-2(3(5,6)7)4(8,9)10/h2,11H,1H3
InChIKeyNNPBVIHSCYCTPI-UHFFFAOYSA-N
MW261.14 g/mol
LogP0.96
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate

1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate (PubChem CID 146244224) has the molecular formula C4H5F6NO3S and a molecular weight of 261.14 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate
PubChem CID146244224
Molecular FormulaC4H5F6NO3S
Molecular Weight261.14 g/mol
Exact Mass260.99
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate
SMILESCNS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H5F6NO3S/c1-11-15(12,13)14-2(3(5,6)7)4(8,9)10/h2,11H,1H3
InChIKeyNNPBVIHSCYCTPI-UHFFFAOYSA-N
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate (CID 146244224) is 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate is CNS(=O)(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate?
The InChIKey is NNPBVIHSCYCTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F6NO3S/c1-11-15(12,13)14-2(3(5,6)7)4(8,9)10/h2,11H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate?
1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate has a molecular weight of 261.14 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl N-methylsulfamate is sourced from PubChem (CID 146244224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).