1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium

C120H116F13IO29S7 — CID 157301999

IUPAC1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium
SMILESC=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1C2CC3CC(=O)OC1C3C2.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1CCOC1.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccccc1O.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H13S.C18H15S.C17H25F7O7S.C15H18F2O8S.C12H12F2O7S.C12H10I.C10H14F2O7S/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)7-12(8-14(4,26)16(20,21)22)31-13(25)11(3)9-30-6-5-15(18,19)17(23,24)32(27,28)29;1-7(5-23-6-15(16,17)26(20,21)22)14(19)25-12-9-2-8-4-11(18)24-13(12)10(8)3-9;1-8(6-20-7-12(13,14)22(17,18)19)11(16)21-10-5-3-2-4-9(10)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(9(13)19-8-2-3-17-5-8)4-18-6-10(11,12)20(14,15)16/h2*1-13H;1-15H;10,12,26H,3,5-9H2,1-2,4H3,(H,27,28,29);8-10,12-13H,1-6H2,(H,20,21,22);2-5,15H,1,6-7H2,(H,17,18,19);1-10H;8H,1-6H2,(H,14,15,16)/q3*+1;;;;+1;/p-4
InChIKeyBBZXTILKHCOVOB-UHFFFAOYSA-J
MW2620.57 g/mol
LogP21.06
Rot. Bonds41

About 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium

1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium (PubChem CID 157301999) has the molecular formula C120H116F13IO29S7 and a molecular weight of 2620.57 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium
PubChem CID157301999
Molecular FormulaC120H116F13IO29S7
Molecular Weight2620.57 g/mol
Exact Mass2618.45
IUPAC Name1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium
SMILESC=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1C2CC3CC(=O)OC1C3C2.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1CCOC1.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccccc1O.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H13S.C18H15S.C17H25F7O7S.C15H18F2O8S.C12H12F2O7S.C12H10I.C10H14F2O7S/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)7-12(8-14(4,26)16(20,21)22)31-13(25)11(3)9-30-6-5-15(18,19)17(23,24)32(27,28)29;1-7(5-23-6-15(16,17)26(20,21)22)14(19)25-12-9-2-8-4-11(18)24-13(12)10(8)3-9;1-8(6-20-7-12(13,14)22(17,18)19)11(16)21-10-5-3-2-4-9(10)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(9(13)19-8-2-3-17-5-8)4-18-6-10(11,12)20(14,15)16/h2*1-13H;1-15H;10,12,26H,3,5-9H2,1-2,4H3,(H,27,28,29);8-10,12-13H,1-6H2,(H,20,21,22);2-5,15H,1,6-7H2,(H,17,18,19);1-10H;8H,1-6H2,(H,14,15,16)/q3*+1;;;;+1;/p-4
InChIKeyBBZXTILKHCOVOB-UHFFFAOYSA-J
XLogP21.06
TPSA446.91 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds41
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002620.57
LogP ≤ 521.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium (CID 157301999) is 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium is C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1C2CC3CC(=O)OC1C3C2.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1CCOC1.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)Oc1ccccc1O.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium?
The InChIKey is BBZXTILKHCOVOB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H13S.C18H15S.C17H25F7O7S.C15H18F2O8S.C12H12F2O7S.C12H10I.C10H14F2O7S/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)7-12(8-14(4,26)16(20,21)22)31-13(25)11(3)9-30-6-5-15(18,19)17(23,24)32(27,28)29;1-7(5-23-6-15(16,17)26(20,21)22)14(19)25-12-9-2-8-4-11(18)24-13(12)10(8)3-9;1-8(6-20-7-12(13,14)22(17,18)19)11(16)21-10-5-3-2-4-9(10)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(9(13)19-8-2-3-17-5-8)4-18-6-10(11,12)20(14,15)16/h2*1-13H;1-15H;10,12,26H,3,5-9H2,1-2,4H3,(H,27,28,29);8-10,12-13H,1-6H2,(H,20,21,22);2-5,15H,1,6-7H2,(H,17,18,19);1-10H;8H,1-6H2,(H,14,15,16)/q3*+1;;;;+1;/p-4.
What are the key properties of 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium?
1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium has a molecular weight of 2620.57 g/mol, XLogP of 21.06, 41 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-hydroxyphenoxy)carbonylprop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-(oxolan-3-yloxycarbonyl)prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);1,1,2,2-tetrafluoro-4-[2-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 157301999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).