sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate

C60H53F4NaO11S2 — CID 157107265

IUPACsodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate
SMILESCc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)COc2ccccc2)cc1.Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H26F2O5S.C20H18.C10H10F2O6S.Na/c1-23-17-19-26(20-18-23)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)38(34,35)29(31,32)22-37-28(33)21-36-27-15-9-4-10-16-27;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8;/h2-20H,21-22H2,1H3;2-15,20H,1H3;1-5H,6-7H2,(H,14,15,16);/q;;;+1/p-1
InChIKeyAGLBNDDYCMJDHP-UHFFFAOYSA-M
MW1113.19 g/mol
LogP8.84
Rot. Bonds19

About sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate

sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate (PubChem CID 157107265) has the molecular formula C60H53F4NaO11S2 and a molecular weight of 1113.19 g/mol. Its IUPAC name is sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate.

Molecular Properties

Compound Namesodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate
PubChem CID157107265
Molecular FormulaC60H53F4NaO11S2
Molecular Weight1113.19 g/mol
Exact Mass1112.29
IUPAC Namesodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate
SMILESCc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)COc2ccccc2)cc1.Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C30H26F2O5S.C20H18.C10H10F2O6S.Na/c1-23-17-19-26(20-18-23)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)38(34,35)29(31,32)22-37-28(33)21-36-27-15-9-4-10-16-27;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8;/h2-20H,21-22H2,1H3;2-15,20H,1H3;1-5H,6-7H2,(H,14,15,16);/q;;;+1/p-1
InChIKeyAGLBNDDYCMJDHP-UHFFFAOYSA-M
XLogP8.84
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.19
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate with MolForge

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Related Compounds

[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate
CID 68234004
Benzhydrylsulfanylbenzene;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid
CID 87386427
1,1-Difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
CID 87386428
[2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentylsulfanyl]phenoxy]acetate
CID 91370152
[2-[2-Methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
CID 91468759
Phenoxyacetic acid 2,2-difluoro-2-sulfoethyl ester diphenylmethylphenylsulfonium salt
CID 131729200
Tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 139785793
Tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl]phenoxy]acetate
CID 139785807
Tert-butyl 2-[2-[(2-cyclohexyl-1,1,2,2-tetrafluoroethyl)sulfonyloxy-diphenyl-lambda4-sulfanyl]phenoxy]acetate
CID 140006853
methyl (Z)-2-(3,4-difluorophenoxy)-6,6,7-trifluoro-4-methyl-3-[4-(methylsulfonylmethyl)phenyl]hept-2-enoate
CID 143004385
Bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);triphenylsulfanium
CID 157187510
ethyl 2-[2-methyl-4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate;ethyl 2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetate
CID 157317896

Frequently Asked Questions

What is the IUPAC name of sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate?
The IUPAC name of sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate (CID 157107265) is sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate.
What is the SMILES notation for sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate?
The canonical SMILES for sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate is Cc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)COc2ccccc2)cc1.Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate?
The InChIKey is AGLBNDDYCMJDHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H26F2O5S.C20H18.C10H10F2O6S.Na/c1-23-17-19-26(20-18-23)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)38(34,35)29(31,32)22-37-28(33)21-36-27-15-9-4-10-16-27;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8;/h2-20H,21-22H2,1H3;2-15,20H,1H3;1-5H,6-7H2,(H,14,15,16);/q;;;+1/p-1.
What are the key properties of sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate?
sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate has a molecular weight of 1113.19 g/mol, XLogP of 8.84, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-benzhydryl-4-methylbenzene;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-phenoxyacetate;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonate is sourced from PubChem (CID 157107265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).