1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene

C28H41F5NOPS3 — CID 167045064

IUPAC1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene
SMILESCSNSC(F)(F)C(F)(P)C(F)(F)SOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C28H41F5NOPS3/c1-37-34-38-27(30,31)26(29,36)28(32,33)39-35-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21/h17-21,34H,2-16,36H2,1H3
InChIKeyNCMKSQIZMOQADU-UHFFFAOYSA-N
MW629.81 g/mol
LogP11.10
Rot. Bonds11

About 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene

1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene (PubChem CID 167045064) has the molecular formula C28H41F5NOPS3 and a molecular weight of 629.81 g/mol. Its IUPAC name is 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene.

Molecular Properties

Compound Name1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene
PubChem CID167045064
Molecular FormulaC28H41F5NOPS3
Molecular Weight629.81 g/mol
Exact Mass629.20
IUPAC Name1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene
SMILESCSNSC(F)(F)C(F)(P)C(F)(F)SOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C28H41F5NOPS3/c1-37-34-38-27(30,31)26(29,36)28(32,33)39-35-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21/h17-21,34H,2-16,36H2,1H3
InChIKeyNCMKSQIZMOQADU-UHFFFAOYSA-N
XLogP11.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene
CID 144554433
[1-(4-cyclohexylphenoxy)sulfanyl-1,1,2,3,3-pentafluoro-3-methoxysulfanylpropan-2-yl]phosphane
CID 144560831
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
1,3,5-tricyclohexyl-2-methylperoxybenzene
CID 145144196
(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate
CID 162594559
(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate
CID 121355107
1,3,5-tricyclopentylbenzene
CID 611596
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
1,5-dicyclohexyl-2-[fluoro(hydroxysulfanyl)methyl]sulfanyloxy-3-hexan-3-ylbenzene
CID 144690751
CID 91016004
CID 91016004
(2,4-dicyclopentylphenyl)boronic acid
CID 68785233
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonate
CID 176603694

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene?
The IUPAC name of 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene (CID 167045064) is 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene.
What is the SMILES notation for 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene?
The canonical SMILES for 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene is CSNSC(F)(F)C(F)(P)C(F)(F)SOc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene?
The InChIKey is NCMKSQIZMOQADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F5NOPS3/c1-37-34-38-27(30,31)26(29,36)28(32,33)39-35-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21/h17-21,34H,2-16,36H2,1H3.
What are the key properties of 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene?
1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene has a molecular weight of 629.81 g/mol, XLogP of 11.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene is sourced from PubChem (CID 167045064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).