phenyl N-hexyl-N-phenoxysulfonylsulfamate

C18H23NO6S2 — CID 56974653

IUPACphenyl N-hexyl-N-phenoxysulfonylsulfamate
SMILESCCCCCCN(S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H23NO6S2/c1-2-3-4-11-16-19(26(20,21)24-17-12-7-5-8-13-17)27(22,23)25-18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3
InChIKeyHMPRXPKRSCONGJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.52
Rot. Bonds11

About phenyl N-hexyl-N-phenoxysulfonylsulfamate

phenyl N-hexyl-N-phenoxysulfonylsulfamate (PubChem CID 56974653) has the molecular formula C18H23NO6S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is phenyl N-hexyl-N-phenoxysulfonylsulfamate.

Molecular Properties

Compound Namephenyl N-hexyl-N-phenoxysulfonylsulfamate
PubChem CID56974653
Molecular FormulaC18H23NO6S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Namephenyl N-hexyl-N-phenoxysulfonylsulfamate
SMILESCCCCCCN(S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H23NO6S2/c1-2-3-4-11-16-19(26(20,21)24-17-12-7-5-8-13-17)27(22,23)25-18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3
InChIKeyHMPRXPKRSCONGJ-UHFFFAOYSA-N
XLogP3.52
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-hexyl-N-phenoxysulfonylsulfamate?
The IUPAC name of phenyl N-hexyl-N-phenoxysulfonylsulfamate (CID 56974653) is phenyl N-hexyl-N-phenoxysulfonylsulfamate.
What is the SMILES notation for phenyl N-hexyl-N-phenoxysulfonylsulfamate?
The canonical SMILES for phenyl N-hexyl-N-phenoxysulfonylsulfamate is CCCCCCN(S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-hexyl-N-phenoxysulfonylsulfamate?
The InChIKey is HMPRXPKRSCONGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S2/c1-2-3-4-11-16-19(26(20,21)24-17-12-7-5-8-13-17)27(22,23)25-18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3.
What are the key properties of phenyl N-hexyl-N-phenoxysulfonylsulfamate?
phenyl N-hexyl-N-phenoxysulfonylsulfamate has a molecular weight of 413.52 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-hexyl-N-phenoxysulfonylsulfamate is sourced from PubChem (CID 56974653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).