1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium

C96H110F6O27S6 — CID 157376942

IUPAC1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
SMILESC=C(C)C(=O)CCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(CC(C)C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].COCCOCCOc1ccc([S+](c2ccc(OCCOCCOC)cc2)c2ccc(OCCOCCOC)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H45O9S.2C18H15S.C12H18F2O7S.C8H10F2O7S.C7H10F2O4S/c1-34-16-19-37-22-25-40-28-4-10-31(11-5-28)43(32-12-6-29(7-13-32)41-26-23-38-20-17-35-2)33-14-8-30(9-15-33)42-27-24-39-21-18-36-3;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)5-9(21-10(15)8(3)4)11(16)20-6-12(13,14)22(17,18)19;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;1-5(2)6(10)3-4-7(8,9)14(11,12)13/h4-15H,16-27H2,1-3H3;2*1-15H;7,9H,3,5-6H2,1-2,4H3,(H,17,18,19);1,3-4H2,2H3,(H,13,14,15);1,3-4H2,2H3,(H,11,12,13)/q3*+1;;;/p-3
InChIKeyBKKWJVHTIIQZFD-UHFFFAOYSA-K
MW2002.30 g/mol
LogP16.51
Rot. Bonds49

About 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium

1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium (PubChem CID 157376942) has the molecular formula C96H110F6O27S6 and a molecular weight of 2002.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
PubChem CID157376942
Molecular FormulaC96H110F6O27S6
Molecular Weight2002.30 g/mol
Exact Mass2000.55
IUPAC Name1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
SMILESC=C(C)C(=O)CCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(CC(C)C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].COCCOCCOc1ccc([S+](c2ccc(OCCOCCOC)cc2)c2ccc(OCCOCCOC)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H45O9S.2C18H15S.C12H18F2O7S.C8H10F2O7S.C7H10F2O4S/c1-34-16-19-37-22-25-40-28-4-10-31(11-5-28)43(32-12-6-29(7-13-32)41-26-23-38-20-17-35-2)33-14-8-30(9-15-33)42-27-24-39-21-18-36-3;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)5-9(21-10(15)8(3)4)11(16)20-6-12(13,14)22(17,18)19;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;1-5(2)6(10)3-4-7(8,9)14(11,12)13/h4-15H,16-27H2,1-3H3;2*1-15H;7,9H,3,5-6H2,1-2,4H3,(H,17,18,19);1,3-4H2,2H3,(H,13,14,15);1,3-4H2,2H3,(H,11,12,13)/q3*+1;;;/p-3
InChIKeyBKKWJVHTIIQZFD-UHFFFAOYSA-K
XLogP16.51
TPSA376.94 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds49
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002002.30
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium with MolForge

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Related Compounds

2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
CID 158500629
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
[2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate
CID 140586283
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate
CID 158450895
bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
CID 160647258
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 172791734

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium?
The IUPAC name of 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium (CID 157376942) is 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium.
What is the SMILES notation for 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium?
The canonical SMILES for 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium is C=C(C)C(=O)CCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(CC(C)C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].COCCOCCOc1ccc([S+](c2ccc(OCCOCCOC)cc2)c2ccc(OCCOCCOC)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium?
The InChIKey is BKKWJVHTIIQZFD-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H45O9S.2C18H15S.C12H18F2O7S.C8H10F2O7S.C7H10F2O4S/c1-34-16-19-37-22-25-40-28-4-10-31(11-5-28)43(32-12-6-29(7-13-32)41-26-23-38-20-17-35-2)33-14-8-30(9-15-33)42-27-24-39-21-18-36-3;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)5-9(21-10(15)8(3)4)11(16)20-6-12(13,14)22(17,18)19;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;1-5(2)6(10)3-4-7(8,9)14(11,12)13/h4-15H,16-27H2,1-3H3;2*1-15H;7,9H,3,5-6H2,1-2,4H3,(H,17,18,19);1,3-4H2,2H3,(H,13,14,15);1,3-4H2,2H3,(H,11,12,13)/q3*+1;;;/p-3.
What are the key properties of 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium?
1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium has a molecular weight of 2002.30 g/mol, XLogP of 16.51, 49 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium is sourced from PubChem (CID 157376942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).