(4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate

C10H5ClF7NO4S — CID 125493012

IUPAC(4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate
SMILESO=C(NS(=O)(=O)Oc1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF7NO4S/c11-5-1-3-6(4-2-5)23-24(21,22)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20)
InChIKeyJFPOJRKSHNMRDK-UHFFFAOYSA-N
MW403.66 g/mol
LogP2.91
Rot. Bonds5

About (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate

(4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate (PubChem CID 125493012) has the molecular formula C10H5ClF7NO4S and a molecular weight of 403.66 g/mol. Its IUPAC name is (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate
PubChem CID125493012
Molecular FormulaC10H5ClF7NO4S
Molecular Weight403.66 g/mol
Exact Mass402.95
IUPAC Name(4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate
SMILESO=C(NS(=O)(=O)Oc1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF7NO4S/c11-5-1-3-6(4-2-5)23-24(21,22)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20)
InChIKeyJFPOJRKSHNMRDK-UHFFFAOYSA-N
XLogP2.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.66
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate?
The IUPAC name of (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate (CID 125493012) is (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate.
What is the SMILES notation for (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate?
The canonical SMILES for (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate is O=C(NS(=O)(=O)Oc1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate?
The InChIKey is JFPOJRKSHNMRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF7NO4S/c11-5-1-3-6(4-2-5)23-24(21,22)19-7(20)8(12,13)9(14,15)10(16,17)18/h1-4H,(H,19,20).
What are the key properties of (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate?
(4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate has a molecular weight of 403.66 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-(2,2,3,3,4,4,4-heptafluorobutanoyl)sulfamate is sourced from PubChem (CID 125493012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).