(1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate

C15H11F3O3S2 — CID 14971360

IUPAC(1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OS1(c2ccccc2)C=Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H11F3O3S2/c16-15(17,18)23(19,20)21-22(13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)22/h1-11H
InChIKeyHELIBPUOEKCUQX-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.67
Rot. Bonds3

About (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate

(1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate (PubChem CID 14971360) has the molecular formula C15H11F3O3S2 and a molecular weight of 360.38 g/mol. Its IUPAC name is (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate
PubChem CID14971360
Molecular FormulaC15H11F3O3S2
Molecular Weight360.38 g/mol
Exact Mass360.01
IUPAC Name(1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OS1(c2ccccc2)C=Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H11F3O3S2/c16-15(17,18)23(19,20)21-22(13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)22/h1-11H
InChIKeyHELIBPUOEKCUQX-UHFFFAOYSA-N
XLogP4.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Benzothiophene 1,1-dioxide
CID 69997
Phenyl trans-Styryl Sulfone
CID 736143
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
Benzo(b)thiophene 1,1-dioxide, 3-methyl-
CID 138741
2,3-Dihydro-1lambda6-benzothiophene-1,1-dione
CID 284423
5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate
CID 2777507
[(2-Phenylethyl)sulfonyl]benzene
CID 2832910
1-Ethylsulfonyl-2-phenylbenzene
CID 58553001
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzene
CID 2743789
2,8-Difluoro-5-(trifluoromethyl)-5H-dibenzo(b,d)thiophen-5-ium Trifluoromethanesulfonate
CID 132274857
1,1-Dioxido-1-benzothiophen-3-yl 4-methylphenyl sulfone
CID 4525028

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate (CID 14971360) is (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate is O=S(=O)(OS1(c2ccccc2)C=Cc2ccccc21)C(F)(F)F.
What is the InChIKey of (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate?
The InChIKey is HELIBPUOEKCUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3S2/c16-15(17,18)23(19,20)21-22(13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)22/h1-11H.
What are the key properties of (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate?
(1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate has a molecular weight of 360.38 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-1-benzothiophen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 14971360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).