[4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate

C22H19NO6S2 — CID 1380978

IUPAC[4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(S(=NS(=O)(=O)c2ccccc2)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C22H19NO6S2/c1-16(24)28-18-8-12-20(13-9-18)30(21-14-10-19(11-15-21)29-17(2)25)23-31(26,27)22-6-4-3-5-7-22/h3-15H,1-2H3
InChIKeyJVGZTRSWZDUZFO-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.15
Rot. Bonds6

About [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate

[4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate (PubChem CID 1380978) has the molecular formula C22H19NO6S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate
PubChem CID1380978
Molecular FormulaC22H19NO6S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC Name[4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(S(=NS(=O)(=O)c2ccccc2)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C22H19NO6S2/c1-16(24)28-18-8-12-20(13-9-18)30(21-14-10-19(11-15-21)29-17(2)25)23-31(26,27)22-6-4-3-5-7-22/h3-15H,1-2H3
InChIKeyJVGZTRSWZDUZFO-UHFFFAOYSA-N
XLogP4.15
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate 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 [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate?
The IUPAC name of [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate (CID 1380978) is [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate?
The canonical SMILES for [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate is CC(=O)Oc1ccc(S(=NS(=O)(=O)c2ccccc2)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate?
The InChIKey is JVGZTRSWZDUZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S2/c1-16(24)28-18-8-12-20(13-9-18)30(21-14-10-19(11-15-21)29-17(2)25)23-31(26,27)22-6-4-3-5-7-22/h3-15H,1-2H3.
What are the key properties of [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate?
[4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate has a molecular weight of 457.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[S-(4-acetyloxyphenyl)-N-(benzenesulfonyl)sulfinimidoyl]phenyl] acetate is sourced from PubChem (CID 1380978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).