2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H12FNO5S2 — CID 2814911

IUPAC2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO5S2/c16-11-5-7-12(8-6-11)23(19,20)10-9-17-15(18)13-3-1-2-4-14(13)24(17,21)22/h1-8H,9-10H2
InChIKeyMHOFOUDSGLVIDT-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.44
Rot. Bonds4

About 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2814911) has the molecular formula C15H12FNO5S2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2814911
Molecular FormulaC15H12FNO5S2
Molecular Weight369.40 g/mol
Exact Mass369.01
IUPAC Name2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO5S2/c16-11-5-7-12(8-6-11)23(19,20)10-9-17-15(18)13-3-1-2-4-14(13)24(17,21)22/h1-8H,9-10H2
InChIKeyMHOFOUDSGLVIDT-UHFFFAOYSA-N
XLogP1.44
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2814911) is 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is MHOFOUDSGLVIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5S2/c16-11-5-7-12(8-6-11)23(19,20)10-9-17-15(18)13-3-1-2-4-14(13)24(17,21)22/h1-8H,9-10H2.
What are the key properties of 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 369.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2814911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).