6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide

C15H9F3O4S — CID 118729381

IUPAC6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIInChI=1S/C15H9F3O4S/c16-15(17,18)21-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-23(19,20)22-14/h1-9H
InChIKeyYXRGHVLDANHSPK-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.95
Rot. Bonds2

About 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide

6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 118729381) has the molecular formula C15H9F3O4S and a molecular weight of 342.29 g/mol. Its IUPAC name is 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID118729381
Molecular FormulaC15H9F3O4S
Molecular Weight342.29 g/mol
Exact Mass342.02
IUPAC Name6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIInChI=1S/C15H9F3O4S/c16-15(17,18)21-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-23(19,20)22-14/h1-9H
InChIKeyYXRGHVLDANHSPK-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
6-Phenyl-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729374
6-(4-Methylphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729375
6-(2-Methylphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729376
6-(4-Fluorophenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729377
6-(3-Fluorophenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729378
6-(4-Methoxyphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729379
6-(4-Propan-2-yloxyphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729380
6-[4-(Trifluoromethyl)phenyl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729383
6-[3-(Trifluoromethyl)phenyl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729384
5-Methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145957354
(3-(2-Methoxy-5-methylphenyl)-3-phenylpropyl) methanesulfonate
CID 49844061

Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide (CID 118729381) is 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide is O=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2O1.
What is the InChIKey of 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is YXRGHVLDANHSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O4S/c16-15(17,18)21-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-23(19,20)22-14/h1-9H.
What are the key properties of 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide?
6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 342.29 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethoxy)phenyl]-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 118729381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).