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

C95H108F6O28S6 — CID 157303780

IUPAC1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
SMILESC=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-].C=C(C)C(=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.C6H8F2O5S/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;1-4(2)5(9)13-3-6(7,8)14(10,11)12/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);1,3H2,2H3,(H,10,11,12)/q3*+1;;;/p-3
InChIKeyBCFBLECLJORILH-UHFFFAOYSA-K
MW2004.27 g/mol
LogP15.70
Rot. Bonds48

About 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium (PubChem CID 157303780) has the molecular formula C95H108F6O28S6 and a molecular weight of 2004.27 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
PubChem CID157303780
Molecular FormulaC95H108F6O28S6
Molecular Weight2004.27 g/mol
Exact Mass2002.53
IUPAC Name1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
SMILESC=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-].C=C(C)C(=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.C6H8F2O5S/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;1-4(2)5(9)13-3-6(7,8)14(10,11)12/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);1,3H2,2H3,(H,10,11,12)/q3*+1;;;/p-3
InChIKeyBCFBLECLJORILH-UHFFFAOYSA-K
XLogP15.70
TPSA386.17 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds48
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002004.27
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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'}

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Related Compounds

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Tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
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Trifluoromethanesulfonate;tris[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
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[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057167
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
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CID 22901765
(4-Methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901769
(3-Methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901796
(3-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901797
Bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate
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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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium (CID 157303780) is 1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium is 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-].C=C(C)C(=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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium?
The InChIKey is BCFBLECLJORILH-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H45O9S.2C18H15S.C12H18F2O7S.C8H10F2O7S.C6H8F2O5S/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;1-4(2)5(9)13-3-6(7,8)14(10,11)12/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);1,3H2,2H3,(H,10,11,12)/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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium has a molecular weight of 2004.27 g/mol, XLogP of 15.70, 48 rotatable bonds, 0 hydrogen bond donors, and 28 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-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium is sourced from PubChem (CID 157303780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).