(2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate

C13H12F5NO3S — CID 53260508

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate
SMILESO=S(=O)(NC1C=CCCC1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H12F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)6-22-23(20,21)19-7-4-2-1-3-5-7/h2,4,7,19H,1,3,5-6H2
InChIKeyUFESMRJXAXOOCN-UHFFFAOYSA-N
MW357.30 g/mol
LogP2.84
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate

(2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate (PubChem CID 53260508) has the molecular formula C13H12F5NO3S and a molecular weight of 357.30 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate
PubChem CID53260508
Molecular FormulaC13H12F5NO3S
Molecular Weight357.30 g/mol
Exact Mass357.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate
SMILESO=S(=O)(NC1C=CCCC1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H12F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)6-22-23(20,21)19-7-4-2-1-3-5-7/h2,4,7,19H,1,3,5-6H2
InChIKeyUFESMRJXAXOOCN-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate (CID 53260508) is (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate is O=S(=O)(NC1C=CCCC1)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate?
The InChIKey is UFESMRJXAXOOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)6-22-23(20,21)19-7-4-2-1-3-5-7/h2,4,7,19H,1,3,5-6H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate?
(2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate has a molecular weight of 357.30 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl N-cyclohex-2-en-1-ylsulfamate is sourced from PubChem (CID 53260508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).