[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate

C15H10F3NO3S2 — CID 174427528

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C15H10F3NO3S2/c1-24(20,21)22-11-6-7-12-13(8-11)23-19-14(12)9-2-4-10(5-3-9)15(16,17)18/h2-8H,1H3
InChIKeyUPMUHTROQNZJKI-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.32
Rot. Bonds3

About [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate

[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate (PubChem CID 174427528) has the molecular formula C15H10F3NO3S2 and a molecular weight of 373.38 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate
PubChem CID174427528
Molecular FormulaC15H10F3NO3S2
Molecular Weight373.38 g/mol
Exact Mass373.01
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C15H10F3NO3S2/c1-24(20,21)22-11-6-7-12-13(8-11)23-19-14(12)9-2-4-10(5-3-9)15(16,17)18/h2-8H,1H3
InChIKeyUPMUHTROQNZJKI-UHFFFAOYSA-N
XLogP4.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate (CID 174427528) is [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate?
The InChIKey is UPMUHTROQNZJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S2/c1-24(20,21)22-11-6-7-12-13(8-11)23-19-14(12)9-2-4-10(5-3-9)15(16,17)18/h2-8H,1H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate?
[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate has a molecular weight of 373.38 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl] methanesulfonate is sourced from PubChem (CID 174427528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).