(2,3,6-trifluorophenyl) sulfamate

C6H4F3NO3S — CID 46883004

IUPAC(2,3,6-trifluorophenyl) sulfamate
SMILESNS(=O)(=O)Oc1c(F)ccc(F)c1F
InChIInChI=1S/C6H4F3NO3S/c7-3-1-2-4(8)6(5(3)9)13-14(10,11)12/h1-2H,(H2,10,11,12)
InChIKeyQVRAKFZQTADAGR-UHFFFAOYSA-N
MW227.16 g/mol
LogP0.69
Rot. Bonds2

About (2,3,6-trifluorophenyl) sulfamate

(2,3,6-trifluorophenyl) sulfamate (PubChem CID 46883004) has the molecular formula C6H4F3NO3S and a molecular weight of 227.16 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) sulfamate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) sulfamate
PubChem CID46883004
Molecular FormulaC6H4F3NO3S
Molecular Weight227.16 g/mol
Exact Mass226.99
IUPAC Name(2,3,6-trifluorophenyl) sulfamate
SMILESNS(=O)(=O)Oc1c(F)ccc(F)c1F
InChIInChI=1S/C6H4F3NO3S/c7-3-1-2-4(8)6(5(3)9)13-14(10,11)12/h1-2H,(H2,10,11,12)
InChIKeyQVRAKFZQTADAGR-UHFFFAOYSA-N
XLogP0.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl) sulfamate?
The IUPAC name of (2,3,6-trifluorophenyl) sulfamate (CID 46883004) is (2,3,6-trifluorophenyl) sulfamate.
What is the SMILES notation for (2,3,6-trifluorophenyl) sulfamate?
The canonical SMILES for (2,3,6-trifluorophenyl) sulfamate is NS(=O)(=O)Oc1c(F)ccc(F)c1F.
What is the InChIKey of (2,3,6-trifluorophenyl) sulfamate?
The InChIKey is QVRAKFZQTADAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO3S/c7-3-1-2-4(8)6(5(3)9)13-14(10,11)12/h1-2H,(H2,10,11,12).
What are the key properties of (2,3,6-trifluorophenyl) sulfamate?
(2,3,6-trifluorophenyl) sulfamate has a molecular weight of 227.16 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl) sulfamate is sourced from PubChem (CID 46883004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).