(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate

C27H40F5NO7S3 — CID 162594559

IUPAC(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate
SMILESCS(=O)(O)(NS(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C27H40F5NO7S3/c1-43(38,39,26(28,29)30)33-41(34,35)27(31,32)42(36,37)40-25-23(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/h17-21H,2-16H2,1H3,(H2,33,38,39)
InChIKeyIQMJESAAEMSIDT-UHFFFAOYSA-N
MW681.81 g/mol
LogP7.37
Rot. Bonds9

About (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate

(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate (PubChem CID 162594559) has the molecular formula C27H40F5NO7S3 and a molecular weight of 681.81 g/mol. Its IUPAC name is (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate.

Molecular Properties

Compound Name(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate
PubChem CID162594559
Molecular FormulaC27H40F5NO7S3
Molecular Weight681.81 g/mol
Exact Mass681.19
IUPAC Name(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate
SMILESCS(=O)(O)(NS(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C27H40F5NO7S3/c1-43(38,39,26(28,29)30)33-41(34,35)27(31,32)42(36,37)40-25-23(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/h17-21H,2-16H2,1H3,(H2,33,38,39)
InChIKeyIQMJESAAEMSIDT-UHFFFAOYSA-N
XLogP7.37
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.81
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate
CID 121355107
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
1,3,5-tricyclohexyl-2-methylperoxybenzene
CID 145144196
1,1-difluoro-2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate
CID 154615088
3-(2,6-dicyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 167181142
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369
methanidyl 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)benzenesulfonate
CID 163517547
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 176604668
[2,3,5,6-tetrafluoro-4-(2,4,6-tricyclohexylphenoxy)phenyl]sulfonyloxidanium
CID 140868248
N-(3-amino-5-cyclohexylphenyl)-1,1,1-trifluoromethanesulfonamide
CID 154066268
buta-1,3-diene;1,3,5-tricyclohexyl-2-[difluoro(hydroxysulfanyl)methyl]sulfanyloxybenzene
CID 144554433
1,3,5-tricyclohexyl-2-[1,1,2,3,3-pentafluoro-3-(methylsulfanylamino)sulfanyl-2-phosphanylpropyl]sulfanyloxybenzene
CID 167045064

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate?
The IUPAC name of (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate (CID 162594559) is (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate.
What is the SMILES notation for (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate?
The canonical SMILES for (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate is CS(=O)(O)(NS(=O)(=O)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate?
The InChIKey is IQMJESAAEMSIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F5NO7S3/c1-43(38,39,26(28,29)30)33-41(34,35)27(31,32)42(36,37)40-25-23(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/h17-21H,2-16H2,1H3,(H2,33,38,39).
What are the key properties of (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate?
(2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate has a molecular weight of 681.81 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tricyclohexylphenyl) difluoro-[[hydroxy-methyl-oxo-(trifluoromethyl)-λ6-sulfanyl]sulfamoyl]methanesulfonate is sourced from PubChem (CID 162594559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).