6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol

C11H9F6NO3S — CID 175746214

IUPAC6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol
SMILESCc1c(F)ccc2c1S(=O)(=O)N(C)C2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F6NO3S/c1-5-7(12)4-3-6-8(5)22(20,21)18(2)9(6,19)10(13,14)11(15,16)17/h3-4,19H,1-2H3
InChIKeyQNVPANXAGHUXRT-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.11
Rot. Bonds1

About 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol

6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol (PubChem CID 175746214) has the molecular formula C11H9F6NO3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol
PubChem CID175746214
Molecular FormulaC11H9F6NO3S
Molecular Weight349.25 g/mol
Exact Mass349.02
IUPAC Name6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol
SMILESCc1c(F)ccc2c1S(=O)(=O)N(C)C2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F6NO3S/c1-5-7(12)4-3-6-8(5)22(20,21)18(2)9(6,19)10(13,14)11(15,16)17/h3-4,19H,1-2H3
InChIKeyQNVPANXAGHUXRT-UHFFFAOYSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol?
The IUPAC name of 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol (CID 175746214) is 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol.
What is the SMILES notation for 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol?
The canonical SMILES for 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol is Cc1c(F)ccc2c1S(=O)(=O)N(C)C2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol?
The InChIKey is QNVPANXAGHUXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO3S/c1-5-7(12)4-3-6-8(5)22(20,21)18(2)9(6,19)10(13,14)11(15,16)17/h3-4,19H,1-2H3.
What are the key properties of 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol?
6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol has a molecular weight of 349.25 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol is sourced from PubChem (CID 175746214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).