2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one

C13H8ClNO5S2 — CID 3621349

IUPAC2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO5S2/c14-9-5-7-10(8-6-9)21(17,18)15-13(16)11-3-1-2-4-12(11)22(15,19)20/h1-8H
InChIKeyJVTZCQVQTRPODQ-UHFFFAOYSA-N
MW357.80 g/mol
LogP1.87
Rot. Bonds2

About 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one

2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 3621349) has the molecular formula C13H8ClNO5S2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID3621349
Molecular FormulaC13H8ClNO5S2
Molecular Weight357.80 g/mol
Exact Mass356.95
IUPAC Name2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO5S2/c14-9-5-7-10(8-6-9)21(17,18)15-13(16)11-3-1-2-4-12(11)22(15,19)20/h1-8H
InChIKeyJVTZCQVQTRPODQ-UHFFFAOYSA-N
XLogP1.87
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 3621349) is 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JVTZCQVQTRPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO5S2/c14-9-5-7-10(8-6-9)21(17,18)15-13(16)11-3-1-2-4-12(11)22(15,19)20/h1-8H.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one?
2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 357.80 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 3621349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).