9-(benzenesulfonyl)-2-bromo-9H-xanthene

C19H13BrO3S — CID 23819363

IUPAC9-(benzenesulfonyl)-2-bromo-9H-xanthene
SMILESO=S(=O)(c1ccccc1)C1c2ccccc2Oc2ccc(Br)cc21
InChIInChI=1S/C19H13BrO3S/c20-13-10-11-18-16(12-13)19(15-8-4-5-9-17(15)23-18)24(21,22)14-6-2-1-3-7-14/h1-12,19H
InChIKeyOTAMBLXQLWCHPL-UHFFFAOYSA-N
MW401.28 g/mol
LogP5.12
Rot. Bonds2

About 9-(benzenesulfonyl)-2-bromo-9H-xanthene

9-(benzenesulfonyl)-2-bromo-9H-xanthene (PubChem CID 23819363) has the molecular formula C19H13BrO3S and a molecular weight of 401.28 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-bromo-9H-xanthene.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-bromo-9H-xanthene
PubChem CID23819363
Molecular FormulaC19H13BrO3S
Molecular Weight401.28 g/mol
Exact Mass399.98
IUPAC Name9-(benzenesulfonyl)-2-bromo-9H-xanthene
SMILESO=S(=O)(c1ccccc1)C1c2ccccc2Oc2ccc(Br)cc21
InChIInChI=1S/C19H13BrO3S/c20-13-10-11-18-16(12-13)19(15-8-4-5-9-17(15)23-18)24(21,22)14-6-2-1-3-7-14/h1-12,19H
InChIKeyOTAMBLXQLWCHPL-UHFFFAOYSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-(benzenesulfonyl)-2-bromo-9H-xanthene 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 9-(benzenesulfonyl)-2-bromo-9H-xanthene?
The IUPAC name of 9-(benzenesulfonyl)-2-bromo-9H-xanthene (CID 23819363) is 9-(benzenesulfonyl)-2-bromo-9H-xanthene.
What is the SMILES notation for 9-(benzenesulfonyl)-2-bromo-9H-xanthene?
The canonical SMILES for 9-(benzenesulfonyl)-2-bromo-9H-xanthene is O=S(=O)(c1ccccc1)C1c2ccccc2Oc2ccc(Br)cc21.
What is the InChIKey of 9-(benzenesulfonyl)-2-bromo-9H-xanthene?
The InChIKey is OTAMBLXQLWCHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO3S/c20-13-10-11-18-16(12-13)19(15-8-4-5-9-17(15)23-18)24(21,22)14-6-2-1-3-7-14/h1-12,19H.
What are the key properties of 9-(benzenesulfonyl)-2-bromo-9H-xanthene?
9-(benzenesulfonyl)-2-bromo-9H-xanthene has a molecular weight of 401.28 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-bromo-9H-xanthene is sourced from PubChem (CID 23819363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).