phenyl N,N-bis(phenoxysulfonyl)sulfamate

C18H15NO9S3 — CID 90948277

IUPACphenyl N,N-bis(phenoxysulfonyl)sulfamate
SMILESO=S(=O)(Oc1ccccc1)N(S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H15NO9S3/c20-29(21,26-16-10-4-1-5-11-16)19(30(22,23)27-17-12-6-2-7-13-17)31(24,25)28-18-14-8-3-9-15-18/h1-15H
InChIKeyHIRKZQSFOMFNKC-UHFFFAOYSA-N
MW485.52 g/mol
LogP2.26
Rot. Bonds9

About phenyl N,N-bis(phenoxysulfonyl)sulfamate

phenyl N,N-bis(phenoxysulfonyl)sulfamate (PubChem CID 90948277) has the molecular formula C18H15NO9S3 and a molecular weight of 485.52 g/mol. Its IUPAC name is phenyl N,N-bis(phenoxysulfonyl)sulfamate.

Molecular Properties

Compound Namephenyl N,N-bis(phenoxysulfonyl)sulfamate
PubChem CID90948277
Molecular FormulaC18H15NO9S3
Molecular Weight485.52 g/mol
Exact Mass484.99
IUPAC Namephenyl N,N-bis(phenoxysulfonyl)sulfamate
SMILESO=S(=O)(Oc1ccccc1)N(S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H15NO9S3/c20-29(21,26-16-10-4-1-5-11-16)19(30(22,23)27-17-12-6-2-7-13-17)31(24,25)28-18-14-8-3-9-15-18/h1-15H
InChIKeyHIRKZQSFOMFNKC-UHFFFAOYSA-N
XLogP2.26
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze phenyl N,N-bis(phenoxysulfonyl)sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl N,N-bis(phenoxysulfonyl)sulfamate?
The IUPAC name of phenyl N,N-bis(phenoxysulfonyl)sulfamate (CID 90948277) is phenyl N,N-bis(phenoxysulfonyl)sulfamate.
What is the SMILES notation for phenyl N,N-bis(phenoxysulfonyl)sulfamate?
The canonical SMILES for phenyl N,N-bis(phenoxysulfonyl)sulfamate is O=S(=O)(Oc1ccccc1)N(S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl N,N-bis(phenoxysulfonyl)sulfamate?
The InChIKey is HIRKZQSFOMFNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO9S3/c20-29(21,26-16-10-4-1-5-11-16)19(30(22,23)27-17-12-6-2-7-13-17)31(24,25)28-18-14-8-3-9-15-18/h1-15H.
What are the key properties of phenyl N,N-bis(phenoxysulfonyl)sulfamate?
phenyl N,N-bis(phenoxysulfonyl)sulfamate has a molecular weight of 485.52 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N,N-bis(phenoxysulfonyl)sulfamate is sourced from PubChem (CID 90948277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).