1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene

C7F5NOS — CID 141488066

IUPAC1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene
SMILESO=C=NSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7F5NOS/c8-2-3(9)5(11)7(15-13-1-14)6(12)4(2)10
InChIKeyYZVYXYHEXMFVNG-UHFFFAOYSA-N
MW241.14 g/mol
LogP2.72
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene

1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene (PubChem CID 141488066) has the molecular formula C7F5NOS and a molecular weight of 241.14 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene
PubChem CID141488066
Molecular FormulaC7F5NOS
Molecular Weight241.14 g/mol
Exact Mass240.96
IUPAC Name1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene
SMILESO=C=NSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7F5NOS/c8-2-3(9)5(11)7(15-13-1-14)6(12)4(2)10
InChIKeyYZVYXYHEXMFVNG-UHFFFAOYSA-N
XLogP2.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5,6,8-hexafluoro-3,7-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]naphthalene
CID 2849409
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylphenyl]benzene
CID 87931007
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 177256045
1-isocyanatosulfanyl-2-methylbenzene
CID 22132680
N-isocyanatosulfanylhydroxylamine
CID 148547790
1,2,3,4,5-pentafluoro-6-(methyldisulfanyl)benzene
CID 87156064
2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
CID 16773551
sodium;difluorophosphinate;(isocyanatodisulfanyl)imino-oxomethane
CID 175765699
ethane;1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]sulfanylbenzene
CID 144769240
bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]phosphinimyl dihydrogen phosphate
CID 87474092
4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine
CID 71391291
dimethyl-(2,3,4,5,6-pentafluorophenyl)sulfanylalumane
CID 140617822

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene (CID 141488066) is 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene is O=C=NSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene?
The InChIKey is YZVYXYHEXMFVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F5NOS/c8-2-3(9)5(11)7(15-13-1-14)6(12)4(2)10.
What are the key properties of 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene?
1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene has a molecular weight of 241.14 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-isocyanatosulfanylbenzene is sourced from PubChem (CID 141488066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).