2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride

C14H11ClO4S2 — CID 87719750

IUPAC2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride
SMILESCc1cc2c(cc1S(=O)(=O)Cl)S(=O)(=O)c1ccccc1C2
InChIInChI=1S/C14H11ClO4S2/c1-9-6-11-7-10-4-2-3-5-12(10)20(16,17)14(11)8-13(9)21(15,18)19/h2-6,8H,7H2,1H3
InChIKeyMQDMOASNKDGBSG-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.66
Rot. Bonds1

About 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride

2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride (PubChem CID 87719750) has the molecular formula C14H11ClO4S2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride
PubChem CID87719750
Molecular FormulaC14H11ClO4S2
Molecular Weight342.83 g/mol
Exact Mass341.98
IUPAC Name2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride
SMILESCc1cc2c(cc1S(=O)(=O)Cl)S(=O)(=O)c1ccccc1C2
InChIInChI=1S/C14H11ClO4S2/c1-9-6-11-7-10-4-2-3-5-12(10)20(16,17)14(11)8-13(9)21(15,18)19/h2-6,8H,7H2,1H3
InChIKeyMQDMOASNKDGBSG-UHFFFAOYSA-N
XLogP2.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride?
The IUPAC name of 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride (CID 87719750) is 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride.
What is the SMILES notation for 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride?
The canonical SMILES for 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride is Cc1cc2c(cc1S(=O)(=O)Cl)S(=O)(=O)c1ccccc1C2.
What is the InChIKey of 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride?
The InChIKey is MQDMOASNKDGBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S2/c1-9-6-11-7-10-4-2-3-5-12(10)20(16,17)14(11)8-13(9)21(15,18)19/h2-6,8H,7H2,1H3.
What are the key properties of 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride?
2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride has a molecular weight of 342.83 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10,10-dioxo-9H-thioxanthene-3-sulfonyl chloride is sourced from PubChem (CID 87719750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).