sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate

C59H63F7NaO13S3- — CID 158747778

IUPACsodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate
SMILESCc1ccc(C(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/2C20H18.2C9H14F2O5S.CHF3O3S.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;/h2*2-15,20H,1H3;2*7H,1-6H2,(H,13,14,15);(H,5,6,7);/q;;;;;+1/p-2
InChIKeyINCBIDHXVWWAGD-UHFFFAOYSA-L
MW1232.32 g/mol
LogP10.24
Rot. Bonds14

About sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate

sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate (PubChem CID 158747778) has the molecular formula C59H63F7NaO13S3- and a molecular weight of 1232.32 g/mol. Its IUPAC name is sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Namesodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate
PubChem CID158747778
Molecular FormulaC59H63F7NaO13S3-
Molecular Weight1232.32 g/mol
Exact Mass1231.32
IUPAC Namesodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate
SMILESCc1ccc(C(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=S(=O)([O-])C(F)(F)F.[Na+]
InChIInChI=1S/2C20H18.2C9H14F2O5S.CHF3O3S.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;/h2*2-15,20H,1H3;2*7H,1-6H2,(H,13,14,15);(H,5,6,7);/q;;;;;+1/p-2
InChIKeyINCBIDHXVWWAGD-UHFFFAOYSA-L
XLogP10.24
TPSA221.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.32
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate with MolForge

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Related Compounds

sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 172791734
sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
CID 161445701
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
CID 154594511
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873
1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
CID 140543467
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonate
CID 162462028
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid
CID 162323448
2-[2-(cyclooctanecarbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488149
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
CID 121311441

Frequently Asked Questions

What is the IUPAC name of sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate?
The IUPAC name of sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate (CID 158747778) is sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate is Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=S(=O)([O-])C(F)(F)F.[Na+].
What is the InChIKey of sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate?
The InChIKey is INCBIDHXVWWAGD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H18.2C9H14F2O5S.CHF3O3S.Na/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;2-1(3,4)8(5,6)7;/h2*2-15,20H,1H3;2*7H,1-6H2,(H,13,14,15);(H,5,6,7);/q;;;;;+1/p-2.
What are the key properties of sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate?
sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate has a molecular weight of 1232.32 g/mol, XLogP of 10.24, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 158747778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).