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

C19H13ClO3S — CID 3677839

IUPAC9-(benzenesulfonyl)-2-chloro-9H-xanthene
SMILESO=S(=O)(c1ccccc1)C1c2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C19H13ClO3S/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
InChIKeyHUKSCAVDOKSDDK-UHFFFAOYSA-N
MW356.83 g/mol
LogP5.01
Rot. Bonds2

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

9-(benzenesulfonyl)-2-chloro-9H-xanthene (PubChem CID 3677839) has the molecular formula C19H13ClO3S and a molecular weight of 356.83 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-chloro-9H-xanthene.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-chloro-9H-xanthene
PubChem CID3677839
Molecular FormulaC19H13ClO3S
Molecular Weight356.83 g/mol
Exact Mass356.03
IUPAC Name9-(benzenesulfonyl)-2-chloro-9H-xanthene
SMILESO=S(=O)(c1ccccc1)C1c2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C19H13ClO3S/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
InChIKeyHUKSCAVDOKSDDK-UHFFFAOYSA-N
XLogP5.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.83
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-chloro-9H-xanthene?
The IUPAC name of 9-(benzenesulfonyl)-2-chloro-9H-xanthene (CID 3677839) is 9-(benzenesulfonyl)-2-chloro-9H-xanthene.
What is the SMILES notation for 9-(benzenesulfonyl)-2-chloro-9H-xanthene?
The canonical SMILES for 9-(benzenesulfonyl)-2-chloro-9H-xanthene is O=S(=O)(c1ccccc1)C1c2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 9-(benzenesulfonyl)-2-chloro-9H-xanthene?
The InChIKey is HUKSCAVDOKSDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO3S/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-chloro-9H-xanthene?
9-(benzenesulfonyl)-2-chloro-9H-xanthene has a molecular weight of 356.83 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-chloro-9H-xanthene is sourced from PubChem (CID 3677839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).