2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate

C17H13F2NO6S — CID 7985257

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H13F2NO6S/c18-17(19)26-12-5-3-4-11(10-12)16(22)25-9-8-20-15(21)13-6-1-2-7-14(13)27(20,23)24/h1-7,10,17H,8-9H2
InChIKeySKJRSEHMIKBSDU-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.29
Rot. Bonds6

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate (PubChem CID 7985257) has the molecular formula C17H13F2NO6S and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate
PubChem CID7985257
Molecular FormulaC17H13F2NO6S
Molecular Weight397.36 g/mol
Exact Mass397.04
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate
SMILESO=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H13F2NO6S/c18-17(19)26-12-5-3-4-11(10-12)16(22)25-9-8-20-15(21)13-6-1-2-7-14(13)27(20,23)24/h1-7,10,17H,8-9H2
InChIKeySKJRSEHMIKBSDU-UHFFFAOYSA-N
XLogP2.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
CID 8708061
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
CID 8663627
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate
CID 8604136
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2456327
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 39967422
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 1H-indazole-3-carboxylate
CID 40608737
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate
CID 71895566
2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 25018867

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate (CID 7985257) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate is O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate?
The InChIKey is SKJRSEHMIKBSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO6S/c18-17(19)26-12-5-3-4-11(10-12)16(22)25-9-8-20-15(21)13-6-1-2-7-14(13)27(20,23)24/h1-7,10,17H,8-9H2.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate has a molecular weight of 397.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 7985257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).