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

C20H16O3S — CID 5045251

IUPAC9-(benzenesulfonyl)-2-methyl-9H-xanthene
SMILESCc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)c1ccccc1O2
InChIInChI=1S/C20H16O3S/c1-14-11-12-19-17(13-14)20(16-9-5-6-10-18(16)23-19)24(21,22)15-7-3-2-4-8-15/h2-13,20H,1H3
InChIKeyOTXKRFSJRJYLCW-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.66
Rot. Bonds2

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

9-(benzenesulfonyl)-2-methyl-9H-xanthene (PubChem CID 5045251) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-methyl-9H-xanthene.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-methyl-9H-xanthene
PubChem CID5045251
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name9-(benzenesulfonyl)-2-methyl-9H-xanthene
SMILESCc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)c1ccccc1O2
InChIInChI=1S/C20H16O3S/c1-14-11-12-19-17(13-14)20(16-9-5-6-10-18(16)23-19)24(21,22)15-7-3-2-4-8-15/h2-13,20H,1H3
InChIKeyOTXKRFSJRJYLCW-UHFFFAOYSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-methyl-9H-xanthene?
The IUPAC name of 9-(benzenesulfonyl)-2-methyl-9H-xanthene (CID 5045251) is 9-(benzenesulfonyl)-2-methyl-9H-xanthene.
What is the SMILES notation for 9-(benzenesulfonyl)-2-methyl-9H-xanthene?
The canonical SMILES for 9-(benzenesulfonyl)-2-methyl-9H-xanthene is Cc1ccc2c(c1)C(S(=O)(=O)c1ccccc1)c1ccccc1O2.
What is the InChIKey of 9-(benzenesulfonyl)-2-methyl-9H-xanthene?
The InChIKey is OTXKRFSJRJYLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-14-11-12-19-17(13-14)20(16-9-5-6-10-18(16)23-19)24(21,22)15-7-3-2-4-8-15/h2-13,20H,1H3.
What are the key properties of 9-(benzenesulfonyl)-2-methyl-9H-xanthene?
9-(benzenesulfonyl)-2-methyl-9H-xanthene has a molecular weight of 336.41 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-methyl-9H-xanthene is sourced from PubChem (CID 5045251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).