benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite

C116H121F11O21S14-2 — CID 158292257

IUPACbenzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite
SMILESCCCCCCCCCCCCC.CCOc1ccc([SH+]c2ccc(C)cc2)cc1.CCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.FC(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1ccccc1.O=S([O-])[O-].Sc1ccc([SH+]c2ccccc2)cc1.Sc1ccc([SH+]c2ccccc2)cc1.[SH2+]c1ccccc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1
InChIInChI=1S/C18H14S2.C16H14O5S.C15H16OS.C13H28.2C12H10S2.C10H14O3S.C6HF5O3S.C6H6O3S.C6H6S.CHF3O3S.CHF3.H2O3S/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;1-3-5-7-9-11-13-12-10-8-6-4-2;2*13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-4-9-5-7(2)10(8(3)6-9)14(11,12)13;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;7-10(8,9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;2-1(3)4;1-4(2)3/h1-14H;3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;3-13H2,1-2H3;2*1-9,13H;5-6H,4H2,1-3H3,(H,11,12,13);(H,12,13,14);1-5H,(H,7,8,9);1-5,7H;(H,5,6,7);1H;(H2,1,2,3)/p-2
InChIKeySBTHZSHBHPTQLW-UHFFFAOYSA-L
MW2509.14 g/mol
LogP28.27
Rot. Bonds29

About benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite

benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite (PubChem CID 158292257) has the molecular formula C116H121F11O21S14-2 and a molecular weight of 2509.14 g/mol. Its IUPAC name is benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite.

Molecular Properties

Compound Namebenzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite
PubChem CID158292257
Molecular FormulaC116H121F11O21S14-2
Molecular Weight2509.14 g/mol
Exact Mass2506.43
IUPAC Namebenzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite
SMILESCCCCCCCCCCCCC.CCOc1ccc([SH+]c2ccc(C)cc2)cc1.CCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.FC(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1ccccc1.O=S([O-])[O-].Sc1ccc([SH+]c2ccccc2)cc1.Sc1ccc([SH+]c2ccccc2)cc1.[SH2+]c1ccccc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1
InChIInChI=1S/C18H14S2.C16H14O5S.C15H16OS.C13H28.2C12H10S2.C10H14O3S.C6HF5O3S.C6H6O3S.C6H6S.CHF3O3S.CHF3.H2O3S/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;1-3-5-7-9-11-13-12-10-8-6-4-2;2*13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-4-9-5-7(2)10(8(3)6-9)14(11,12)13;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;7-10(8,9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;2-1(3)4;1-4(2)3/h1-14H;3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;3-13H2,1-2H3;2*1-9,13H;5-6H,4H2,1-3H3,(H,11,12,13);(H,12,13,14);1-5H,(H,7,8,9);1-5,7H;(H,5,6,7);1H;(H2,1,2,3)/p-2
InChIKeySBTHZSHBHPTQLW-UHFFFAOYSA-L
XLogP28.27
TPSA376.88 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002509.14
LogP ≤ 528.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite with MolForge

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

Launch Full Analysis

Related Compounds

[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
CID 22057425
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentamethylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,3,5,6-tetramethylphenyl]sulfonyl-2,3,4,5,6-pentamethylbenzene
CID 57679067
2,2-Dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
CID 58027920
1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
CID 58983602
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
CID 58983637
1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(5-methoxynaphthalen-1-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
CID 58983646
1-[4-[4-[4-[4-[2,6-Dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene
CID 59266895
[9,10-Bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfinyl)anthracen-2-yl] trifluoromethanesulfonate
CID 59680605
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87118736
[[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
CID 87493031
4-[5-[4-(3,4-Dimethylphenyl)phenyl]-3-(3,4-disulfophenyl)-2-[4-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-(trifluoromethyl)phenyl]phenyl]-4,6-diphenylphenyl]benzene-1,2-disulfonic acid
CID 117837312
4-[5-[4-(3,4-Dimethylphenyl)phenyl]-3-(3,4-disulfophenyl)-2-[4-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-(trifluoromethyl)phenyl]phenyl]-4,6-bis[3-(trioxidanylsulfanyl)phenyl]phenyl]benzene-1,2-disulfonic acid
CID 117837324

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite?
The IUPAC name of benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite (CID 158292257) is benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite.
What is the SMILES notation for benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite?
The canonical SMILES for benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite is CCCCCCCCCCCCC.CCOc1ccc([SH+]c2ccc(C)cc2)cc1.CCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.COc1c2ccccc2c(OC)c2cc(S(=O)(=O)[O-])ccc12.FC(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1ccccc1.O=S([O-])[O-].Sc1ccc([SH+]c2ccccc2)cc1.Sc1ccc([SH+]c2ccccc2)cc1.[SH2+]c1ccccc1.c1ccc(Sc2ccc([SH+]c3ccccc3)cc2)cc1.
What is the InChIKey of benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite?
The InChIKey is SBTHZSHBHPTQLW-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14S2.C16H14O5S.C15H16OS.C13H28.2C12H10S2.C10H14O3S.C6HF5O3S.C6H6O3S.C6H6S.CHF3O3S.CHF3.H2O3S/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-3-16-13-6-10-15(11-7-13)17-14-8-4-12(2)5-9-14;1-3-5-7-9-11-13-12-10-8-6-4-2;2*13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-4-9-5-7(2)10(8(3)6-9)14(11,12)13;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;7-10(8,9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;2-1(3)4;1-4(2)3/h1-14H;3-9H,1-2H3,(H,17,18,19);4-11H,3H2,1-2H3;3-13H2,1-2H3;2*1-9,13H;5-6H,4H2,1-3H3,(H,11,12,13);(H,12,13,14);1-5H,(H,7,8,9);1-5,7H;(H,5,6,7);1H;(H2,1,2,3)/p-2.
What are the key properties of benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite?
benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite has a molecular weight of 2509.14 g/mol, XLogP of 28.27, 29 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;9,10-dimethoxyanthracene-2-sulfonate;(4-ethoxyphenyl)-(4-methylphenyl)sulfanium;4-ethyl-2,6-dimethylbenzenesulfonate;fluoroform;2,3,4,5,6-pentafluorobenzenesulfonate;phenyl-(4-phenylsulfanylphenyl)sulfanium;phenylsulfanium;bis(phenyl-(4-sulfanylphenyl)sulfanium);tridecane;trifluoromethanesulfonate;sulfite is sourced from PubChem (CID 158292257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).