benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate

C199H193ClO21S18 — CID 158072512

IUPACbenzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate
SMILESCC.CC.CC.CC.CC.CC.COc1ccc(S(=O)(=O)[O-])c(OC)c1.COc1ccc(S(=O)(=O)[O-])cc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc([S+](c2ccccc2)c2ccc(Sc3ccccc3)cc2)cc1.Clc1ccc([S+](c2ccccc2)c2ccc(Sc3ccccc3)cc2)cc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H21S2.C24H18ClS2.4C24H19S2.C9H12O3S.C8H10O5S.C7H8O4S.3C6H6O3S.6C2H6/c1-20-12-16-24(17-13-20)27(23-10-6-3-7-11-23)25-18-14-22(15-19-25)26-21-8-4-2-5-9-21;25-19-11-15-23(16-12-19)27(22-9-5-2-6-10-22)24-17-13-21(14-18-24)26-20-7-3-1-4-8-20;4*1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-12-6-3-4-8(14(9,10)11)7(5-6)13-2;1-11-6-2-4-7(5-3-6)12(8,9)10;3*7-10(8,9)6-4-2-1-3-5-6;6*1-2/h2-19H,1H3;1-18H;4*1-19H;4-5H,1-3H3,(H,10,11,12);3-5H,1-2H3,(H,9,10,11);2-5H,1H3,(H,8,9,10);3*1-5H,(H,7,8,9);6*1-2H3/q6*+1;;;;;;;;;;;;/p-6
InChIKeyFLZHUUBCNYBJRF-UHFFFAOYSA-H
MW3533.37 g/mol
LogP53.21
Rot. Bonds39

About benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate

benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate (PubChem CID 158072512) has the molecular formula C199H193ClO21S18 and a molecular weight of 3533.37 g/mol. Its IUPAC name is benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Namebenzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate
PubChem CID158072512
Molecular FormulaC199H193ClO21S18
Molecular Weight3533.37 g/mol
Exact Mass3528.87
IUPAC Namebenzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate
SMILESCC.CC.CC.CC.CC.CC.COc1ccc(S(=O)(=O)[O-])c(OC)c1.COc1ccc(S(=O)(=O)[O-])cc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc([S+](c2ccccc2)c2ccc(Sc3ccccc3)cc2)cc1.Clc1ccc([S+](c2ccccc2)c2ccc(Sc3ccccc3)cc2)cc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H21S2.C24H18ClS2.4C24H19S2.C9H12O3S.C8H10O5S.C7H8O4S.3C6H6O3S.6C2H6/c1-20-12-16-24(17-13-20)27(23-10-6-3-7-11-23)25-18-14-22(15-19-25)26-21-8-4-2-5-9-21;25-19-11-15-23(16-12-19)27(22-9-5-2-6-10-22)24-17-13-21(14-18-24)26-20-7-3-1-4-8-20;4*1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-12-6-3-4-8(14(9,10)11)7(5-6)13-2;1-11-6-2-4-7(5-3-6)12(8,9)10;3*7-10(8,9)6-4-2-1-3-5-6;6*1-2/h2-19H,1H3;1-18H;4*1-19H;4-5H,1-3H3,(H,10,11,12);3-5H,1-2H3,(H,9,10,11);2-5H,1H3,(H,8,9,10);3*1-5H,(H,7,8,9);6*1-2H3/q6*+1;;;;;;;;;;;;/p-6
InChIKeyFLZHUUBCNYBJRF-UHFFFAOYSA-H
XLogP53.21
TPSA370.89 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003533.37
LogP ≤ 553.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate with MolForge

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Related Compounds

benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate
CID 157399821
benzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methoxyphenyl)iodanium;bis(4-methylphenyl)iodanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyliodanium);ethane;bis(2,4,6-trimethylbenzenesulfonate)
CID 159182212
bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium
CID 159907768
(4-chlorophenyl)-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 143927079
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-chlorophenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 159514018
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate
CID 87401214
diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate
CID 162313495
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
CID 22901787
(4-benzoylphenyl)-(4-methoxyphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-methylphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-phenylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-methoxyphenyl)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;tetrahexafluorophosphate
CID 162126913

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate (CID 158072512) is benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate is CC.CC.CC.CC.CC.CC.COc1ccc(S(=O)(=O)[O-])c(OC)c1.COc1ccc(S(=O)(=O)[O-])cc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc([S+](c2ccccc2)c2ccc(Sc3ccccc3)cc2)cc1.Clc1ccc([S+](c2ccccc2)c2ccc(Sc3ccccc3)cc2)cc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate?
The InChIKey is FLZHUUBCNYBJRF-UHFFFAOYSA-H. The full InChI is InChI=1S/C25H21S2.C24H18ClS2.4C24H19S2.C9H12O3S.C8H10O5S.C7H8O4S.3C6H6O3S.6C2H6/c1-20-12-16-24(17-13-20)27(23-10-6-3-7-11-23)25-18-14-22(15-19-25)26-21-8-4-2-5-9-21;25-19-11-15-23(16-12-19)27(22-9-5-2-6-10-22)24-17-13-21(14-18-24)26-20-7-3-1-4-8-20;4*1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-12-6-3-4-8(14(9,10)11)7(5-6)13-2;1-11-6-2-4-7(5-3-6)12(8,9)10;3*7-10(8,9)6-4-2-1-3-5-6;6*1-2/h2-19H,1H3;1-18H;4*1-19H;4-5H,1-3H3,(H,10,11,12);3-5H,1-2H3,(H,9,10,11);2-5H,1H3,(H,8,9,10);3*1-5H,(H,7,8,9);6*1-2H3/q6*+1;;;;;;;;;;;;/p-6.
What are the key properties of benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate?
benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate has a molecular weight of 3533.37 g/mol, XLogP of 53.21, 39 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;(4-chlorophenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);ethane;4-methoxybenzenesulfonate;(4-methylphenyl)-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 158072512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).