N-(2,2-difluoroethyl)sulfamate

C2H4F2NO3S- — CID 86632791

IUPACN-(2,2-difluoroethyl)sulfamate
SMILESO=S(=O)([O-])NCC(F)F
InChIInChI=1S/C2H5F2NO3S/c3-2(4)1-5-9(6,7)8/h2,5H,1H2,(H,6,7,8)/p-1
InChIKeyRKEHVLZULLRWJP-UHFFFAOYSA-M
MW160.12 g/mol
LogP-0.70
Rot. Bonds3

About N-(2,2-difluoroethyl)sulfamate

N-(2,2-difluoroethyl)sulfamate (PubChem CID 86632791) has the molecular formula C2H4F2NO3S- and a molecular weight of 160.12 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)sulfamate.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)sulfamate
PubChem CID86632791
Molecular FormulaC2H4F2NO3S-
Molecular Weight160.12 g/mol
Exact Mass159.99
IUPAC NameN-(2,2-difluoroethyl)sulfamate
SMILESO=S(=O)([O-])NCC(F)F
InChIInChI=1S/C2H5F2NO3S/c3-2(4)1-5-9(6,7)8/h2,5H,1H2,(H,6,7,8)/p-1
InChIKeyRKEHVLZULLRWJP-UHFFFAOYSA-M
XLogP-0.70
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)sulfamate?
The IUPAC name of N-(2,2-difluoroethyl)sulfamate (CID 86632791) is N-(2,2-difluoroethyl)sulfamate.
What is the SMILES notation for N-(2,2-difluoroethyl)sulfamate?
The canonical SMILES for N-(2,2-difluoroethyl)sulfamate is O=S(=O)([O-])NCC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)sulfamate?
The InChIKey is RKEHVLZULLRWJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5F2NO3S/c3-2(4)1-5-9(6,7)8/h2,5H,1H2,(H,6,7,8)/p-1.
What are the key properties of N-(2,2-difluoroethyl)sulfamate?
N-(2,2-difluoroethyl)sulfamate has a molecular weight of 160.12 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)sulfamate is sourced from PubChem (CID 86632791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).