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

C14H10FNO3S — CID 2457081

IUPAC2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C14H10FNO3S/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)20(16,18)19/h1-8H,9H2
InChIKeyAEXZCDSGHARLRD-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.17
Rot. Bonds2

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

2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2457081) has the molecular formula C14H10FNO3S and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2457081
Molecular FormulaC14H10FNO3S
Molecular Weight291.30 g/mol
Exact Mass291.04
IUPAC Name2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C14H10FNO3S/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)20(16,18)19/h1-8H,9H2
InChIKeyAEXZCDSGHARLRD-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1,2-benzisothiazolin-3-one
CID 351236
2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 4288
N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 4290
N-benzyl-4-sulfamoylbenzamide
CID 4347
N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 445770
4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide
CID 446240
N-(2,3-Difluoro-benzyl)-4-sulfamoyl-benzamide
CID 1700
4-(Aminosulfonyl)-N-((4-Fluorophenyl)Methyl)-Benzamide
CID 446237
N-Benzylsaccharin
CID 95841
2-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2457081) is 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is AEXZCDSGHARLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO3S/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)20(16,18)19/h1-8H,9H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 291.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2457081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).