sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate

C62H57F4NaO11S2 — CID 158523381

IUPACsodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)C(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)cc1.COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C31H28F2O5S.C20H18.C11H12F2O6S.Na/c1-23-13-17-27(18-14-23)31(25-9-5-3-6-10-25,26-11-7-4-8-12-26)39(35,36)30(32,33)22-38-29(34)21-24-15-19-28(37-2)20-16-24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17;/h3-20H,21-22H2,1-2H3;2-15,20H,1H3;2-5H,6-7H2,1H3,(H,15,16,17);/q;;;+1/p-1
InChIKeyHMMMDWPRHGYZAH-UHFFFAOYSA-M
MW1141.24 g/mol
LogP9.19
Rot. Bonds19

About sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate

sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 158523381) has the molecular formula C62H57F4NaO11S2 and a molecular weight of 1141.24 g/mol. Its IUPAC name is sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namesodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate
PubChem CID158523381
Molecular FormulaC62H57F4NaO11S2
Molecular Weight1141.24 g/mol
Exact Mass1140.32
IUPAC Namesodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)C(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)cc1.COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C31H28F2O5S.C20H18.C11H12F2O6S.Na/c1-23-13-17-27(18-14-23)31(25-9-5-3-6-10-25,26-11-7-4-8-12-26)39(35,36)30(32,33)22-38-29(34)21-24-15-19-28(37-2)20-16-24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17;/h3-20H,21-22H2,1-2H3;2-15,20H,1H3;2-5H,6-7H2,1H3,(H,15,16,17);/q;;;+1/p-1
InChIKeyHMMMDWPRHGYZAH-UHFFFAOYSA-M
XLogP9.19
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.24
LogP ≤ 59.19
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;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate with MolForge

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Related Compounds

4-[4-[2-[1,1-Bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319146
[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] benzoate
CID 59360510
[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
CID 59360525
[2,2-Difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] cyclohexanecarboxylate
CID 59360533
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate
CID 68234003
[2,2-Difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylmethyl]sulfonylethyl] benzoate
CID 68234015
Benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid
CID 87386592
1,1-Difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
CID 87386593
[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate
CID 89320530
[2-[1-[5-Fluoro-2-(4-fluorophenyl)phenyl]-2-[2-[5-fluoro-2-(4-methylphenyl)phenyl]acetyl]oxy-2-oxoethoxy]-1-[5-fluoro-2-(4-methoxyphenyl)phenyl]-2-oxoethyl] 2-[2-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]acetyl]oxy-2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 90898542
Methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 118619358
Methyl 3-[4-[[13-[(1,1-dioxothian-4-yl)oxymethyl]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 118654782

Frequently Asked Questions

What is the IUPAC name of sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate (CID 158523381) is sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)C(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)cc1.COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.Cc1ccc(C(c2ccccc2)c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is HMMMDWPRHGYZAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H28F2O5S.C20H18.C11H12F2O6S.Na/c1-23-13-17-27(18-14-23)31(25-9-5-3-6-10-25,26-11-7-4-8-12-26)39(35,36)30(32,33)22-38-29(34)21-24-15-19-28(37-2)20-16-24;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17;/h3-20H,21-22H2,1-2H3;2-15,20H,1H3;2-5H,6-7H2,1H3,(H,15,16,17);/q;;;+1/p-1.
What are the key properties of sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate?
sodium;1-benzhydryl-4-methylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 1141.24 g/mol, XLogP of 9.19, 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;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonate;[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 158523381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).