2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H9ClFNO3S — CID 4203203

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H9ClFNO3S/c15-11-5-3-6-12(16)10(11)8-17-14(18)9-4-1-2-7-13(9)21(17,19)20/h1-7H,8H2
InChIKeySKZISCGXPDGPOF-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.82
Rot. Bonds2

About 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 4203203) has the molecular formula C14H9ClFNO3S and a molecular weight of 325.75 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID4203203
Molecular FormulaC14H9ClFNO3S
Molecular Weight325.75 g/mol
Exact Mass325.00
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H9ClFNO3S/c15-11-5-3-6-12(16)10(11)8-17-14(18)9-4-1-2-7-13(9)21(17,19)20/h1-7H,8H2
InChIKeySKZISCGXPDGPOF-UHFFFAOYSA-N
XLogP2.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Benzylsaccharin
CID 95841
2-[2-(4-Fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2814914
2-[(2-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 4801151
2-[2-(2-Fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7433343
2-[2-(3,4-Difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560362
1,2-Benzisothiazol-3(2h)-one, 2-ethyl-, 1,1-dioxide
CID 236541
1,2-Benzisothiazol-3(2H)-one, 2-propyl-, 1,1-dioxide
CID 607305
2-Allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 95840
2-Butyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 343662
2-(4-chlorobenzyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide
CID 917551
1,1-Dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 1738244
2-[(4-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 7382212

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 4203203) is 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is SKZISCGXPDGPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO3S/c15-11-5-3-6-12(16)10(11)8-17-14(18)9-4-1-2-7-13(9)21(17,19)20/h1-7H,8H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 325.75 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 4203203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).