phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate

C18H20ClNO6S2 — CID 57228605

IUPACphenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate
SMILESO=S(=O)(Oc1ccccc1)N(C1CCC(Cl)CC1)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H20ClNO6S2/c19-15-11-13-16(14-12-15)20(27(21,22)25-17-7-3-1-4-8-17)28(23,24)26-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2
InChIKeyZVHWHDSZQVNESW-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.49
Rot. Bonds7

About phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate

phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate (PubChem CID 57228605) has the molecular formula C18H20ClNO6S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate.

Molecular Properties

Compound Namephenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate
PubChem CID57228605
Molecular FormulaC18H20ClNO6S2
Molecular Weight445.95 g/mol
Exact Mass445.04
IUPAC Namephenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate
SMILESO=S(=O)(Oc1ccccc1)N(C1CCC(Cl)CC1)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H20ClNO6S2/c19-15-11-13-16(14-12-15)20(27(21,22)25-17-7-3-1-4-8-17)28(23,24)26-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2
InChIKeyZVHWHDSZQVNESW-UHFFFAOYSA-N
XLogP3.49
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate?
The IUPAC name of phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate (CID 57228605) is phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate.
What is the SMILES notation for phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate?
The canonical SMILES for phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate is O=S(=O)(Oc1ccccc1)N(C1CCC(Cl)CC1)S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate?
The InChIKey is ZVHWHDSZQVNESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO6S2/c19-15-11-13-16(14-12-15)20(27(21,22)25-17-7-3-1-4-8-17)28(23,24)26-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2.
What are the key properties of phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate?
phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate has a molecular weight of 445.95 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-chlorocyclohexyl)-N-phenoxysulfonylsulfamate is sourced from PubChem (CID 57228605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).