CID 87214702

C14H8BF6O2S2 — CID 87214702

IUPAC—
SMILESFC(F)(F)Sc1ccc(O[B]Oc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C14H8BF6O2S2/c16-13(17,18)24-11-5-1-9(2-6-11)22-15-23-10-3-7-12(8-4-10)25-14(19,20)21/h1-8H
InChIKeyKPUVROKXIYKQBY-UHFFFAOYSA-N
MW397.15 g/mol
LogP5.90
Rot. Bonds6

About CID 87214702

CID 87214702 (PubChem CID 87214702) has the molecular formula C14H8BF6O2S2 and a molecular weight of 397.15 g/mol.

Molecular Properties

Compound NameCID 87214702
PubChem CID87214702
Molecular FormulaC14H8BF6O2S2
Molecular Weight397.15 g/mol
Exact Mass397.00
IUPAC Name—
SMILESFC(F)(F)Sc1ccc(O[B]Oc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C14H8BF6O2S2/c16-13(17,18)24-11-5-1-9(2-6-11)22-15-23-10-3-7-12(8-4-10)25-14(19,20)21/h1-8H
InChIKeyKPUVROKXIYKQBY-UHFFFAOYSA-N
XLogP5.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.15
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethylsulfanyl)phenyl] cyanate
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1-ethyl-4-[4-(trifluoromethylsulfanyl)phenoxy]benzene
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1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
1-(trifluoromethoxysulfanyl)-4-(trifluoromethylsulfanyl)benzene
CID 88702436
4-(trifluoromethylsulfanyl)aniline;hydrochloride
CID 71758701
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
2-[4-(trifluoromethylsulfanyl)phenoxy]aniline
CID 54772422
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
N-fluoro-4-(trifluoromethylsulfanyl)aniline
CID 141223381
1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride
CID 167649765
magnesium;1-methanidyl-4-(trifluoromethylsulfanyl)benzene;bromide
CID 133144331
methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]acetate
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Frequently Asked Questions

What is the IUPAC name of CID 87214702?
The IUPAC name of CID 87214702 (CID 87214702) is not available.
What is the SMILES notation for CID 87214702?
The canonical SMILES for CID 87214702 is FC(F)(F)Sc1ccc(O[B]Oc2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of CID 87214702?
The InChIKey is KPUVROKXIYKQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BF6O2S2/c16-13(17,18)24-11-5-1-9(2-6-11)22-15-23-10-3-7-12(8-4-10)25-14(19,20)21/h1-8H.
What are the key properties of CID 87214702?
CID 87214702 has a molecular weight of 397.15 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87214702 is sourced from PubChem (CID 87214702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).