1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole

C30H24B2F6O3S2 — CID 91426517

IUPAC1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
SMILESCB1OCc2ccc(S(=O)c3ccc(C(F)(F)F)cc3)cc21.CB1OCc2ccc(Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C15H12BF3O2S.C15H12BF3OS/c1-16-14-8-13(5-2-10(14)9-21-16)22(20)12-6-3-11(4-7-12)15(17,18)19;1-16-14-8-13(5-2-10(14)9-20-16)21-12-6-3-11(4-7-12)15(17,18)19/h2-8H,9H2,1H3;2-8H,9H2,1H3
InChIKeyYLUOKEGNXQVFRX-UHFFFAOYSA-N
MW632.27 g/mol
LogP7.45
Rot. Bonds4

About 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole

1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole (PubChem CID 91426517) has the molecular formula C30H24B2F6O3S2 and a molecular weight of 632.27 g/mol. Its IUPAC name is 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
PubChem CID91426517
Molecular FormulaC30H24B2F6O3S2
Molecular Weight632.27 g/mol
Exact Mass632.13
IUPAC Name1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
SMILESCB1OCc2ccc(S(=O)c3ccc(C(F)(F)F)cc3)cc21.CB1OCc2ccc(Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C15H12BF3O2S.C15H12BF3OS/c1-16-14-8-13(5-2-10(14)9-21-16)22(20)12-6-3-11(4-7-12)15(17,18)19;1-16-14-8-13(5-2-10(14)9-20-16)21-12-6-3-11(4-7-12)15(17,18)19/h2-8H,9H2,1H3;2-8H,9H2,1H3
InChIKeyYLUOKEGNXQVFRX-UHFFFAOYSA-N
XLogP7.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.27
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole?
The IUPAC name of 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole (CID 91426517) is 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole is CB1OCc2ccc(S(=O)c3ccc(C(F)(F)F)cc3)cc21.CB1OCc2ccc(Sc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole?
The InChIKey is YLUOKEGNXQVFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF3O2S.C15H12BF3OS/c1-16-14-8-13(5-2-10(14)9-21-16)22(20)12-6-3-11(4-7-12)15(17,18)19;1-16-14-8-13(5-2-10(14)9-20-16)21-12-6-3-11(4-7-12)15(17,18)19/h2-8H,9H2,1H3;2-8H,9H2,1H3.
What are the key properties of 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole?
1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole has a molecular weight of 632.27 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole;1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 91426517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).