benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium)

C127H123F15NO30S10- — CID 157380495

IUPACbenzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium)
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCCOC.CC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1.FF.O=S(=O)([N-]S(=O)(=O)c1ccccc1)C(=C(F)F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C29H31O3S.C22H21S.2C18H13S.C9H5F5NO4S2.C7H12O3.4C6H8F2O5S.F2/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;10-8(11)7(9(12,13)14)21(18,19)15-20(16,17)6-4-2-1-3-5-6;1-6(2)7(8)10-5-4-9-3;4*1-4(2)5(9)13-3-6(7,8)14(10,11)12;1-2/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;4-15H,1-3H3;2*1-13H;1-5H;1,4-5H2,2-3H3;4*1,3H2,2H3,(H,10,11,12);/q4*+1;-1;;;;;;/p-4
InChIKeyBKVCVSPGBVISDY-UHFFFAOYSA-J
MW2749.00 g/mol
LogP31.80
Rot. Bonds33

About benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium)

benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium) (PubChem CID 157380495) has the molecular formula C127H123F15NO30S10- and a molecular weight of 2749.00 g/mol. Its IUPAC name is benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium).

Molecular Properties

Compound Namebenzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium)
PubChem CID157380495
Molecular FormulaC127H123F15NO30S10-
Molecular Weight2749.00 g/mol
Exact Mass2746.51
IUPAC Namebenzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium)
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCCOC.CC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1.FF.O=S(=O)([N-]S(=O)(=O)c1ccccc1)C(=C(F)F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C29H31O3S.C22H21S.2C18H13S.C9H5F5NO4S2.C7H12O3.4C6H8F2O5S.F2/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;10-8(11)7(9(12,13)14)21(18,19)15-20(16,17)6-4-2-1-3-5-6;1-6(2)7(8)10-5-4-9-3;4*1-4(2)5(9)13-3-6(7,8)14(10,11)12;1-2/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;4-15H,1-3H3;2*1-13H;1-5H;1,4-5H2,2-3H3;4*1,3H2,2H3,(H,10,11,12);/q4*+1;-1;;;;;;/p-4
InChIKeyBKVCVSPGBVISDY-UHFFFAOYSA-J
XLogP31.80
TPSA487.44 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds33
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002749.00
LogP ≤ 531.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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 benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium) with MolForge

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Related Compounds

5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712465
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712476
[2-[5-[3,5-Dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
CID 140636015
[2-[5-[4-[2-(1-Ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
CID 140636019
[2-[5-[3,5-Dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
CID 140670161
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
4-Dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;diphenyl-[3-(trifluoromethyl)phenyl]sulfanium;[4-[2-(1-ethylcyclopentyl)oxyacetyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;5-(4-methoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium
CID 157227574
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);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;triphenylsulfanium
CID 157682996
1,1-Difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 157711258
2-[2-[2,6-dimethyl-4-[[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[2,6-dimethyl-4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate);2-[2-[4-[[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate
CID 158005881
2-[2-[4-Bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 158063852
2-[2-[4-[(4-tert-butylphenyl)-[4-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[4-[(4-tert-butylphenyl)-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;bis(2-[2-[4-[(4-tert-butylphenyl)-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate)
CID 158707698

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium)?
The IUPAC name of benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium) (CID 157380495) is benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium).
What is the SMILES notation for benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium)?
The canonical SMILES for benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium) is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCCOC.CC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1.FF.O=S(=O)([N-]S(=O)(=O)c1ccccc1)C(=C(F)F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium)?
The InChIKey is BKVCVSPGBVISDY-UHFFFAOYSA-J. The full InChI is InChI=1S/C29H31O3S.C22H21S.2C18H13S.C9H5F5NO4S2.C7H12O3.4C6H8F2O5S.F2/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;10-8(11)7(9(12,13)14)21(18,19)15-20(16,17)6-4-2-1-3-5-6;1-6(2)7(8)10-5-4-9-3;4*1-4(2)5(9)13-3-6(7,8)14(10,11)12;1-2/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;4-15H,1-3H3;2*1-13H;1-5H;1,4-5H2,2-3H3;4*1,3H2,2H3,(H,10,11,12);/q4*+1;-1;;;;;;/p-4.
What are the key properties of benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium)?
benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium) has a molecular weight of 2749.00 g/mol, XLogP of 31.80, 33 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl(1,1,3,3,3-pentafluoroprop-1-en-2-ylsulfonyl)azanide;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;2-methoxyethyl 2-methylprop-2-enoate;molecular fluorine;bis(5-phenyldibenzothiophen-5-ium) is sourced from PubChem (CID 157380495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).