benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate

C269H244O20S24+6 — CID 157399821

IUPACbenzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate
SMILESCC.CC.CC.CC.CC.CC.COc1ccc(S(=O)(=O)[O-])cc1.COc1ccc(S(=O)(=O)[O-])cc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/6C36H28S3.C9H12O3S.2C7H8O4S.3C6H6O3S.6C2H6/c6*1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-6-4-7(2)9(8(3)5-6)13(10,11)12;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/h6*1-28H;4-5H,1-3H3,(H,10,11,12);2*2-5H,1H3,(H,8,9,10);3*1-5H,(H,7,8,9);6*1-2H3/q6*+2;;;;;;;;;;;;/p-6
InChIKeyBMZZUUZVFYDZJZ-UHFFFAOYSA-H
MW4566.50 g/mol
LogP70.82
Rot. Bonds56

About benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate

benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate (PubChem CID 157399821) has the molecular formula C269H244O20S24+6 and a molecular weight of 4566.50 g/mol. Its IUPAC name is benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Namebenzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate
PubChem CID157399821
Molecular FormulaC269H244O20S24+6
Molecular Weight4566.50 g/mol
Exact Mass4561.13
IUPAC Namebenzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate
SMILESCC.CC.CC.CC.CC.CC.COc1ccc(S(=O)(=O)[O-])cc1.COc1ccc(S(=O)(=O)[O-])cc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/6C36H28S3.C9H12O3S.2C7H8O4S.3C6H6O3S.6C2H6/c6*1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-6-4-7(2)9(8(3)5-6)13(10,11)12;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/h6*1-28H;4-5H,1-3H3,(H,10,11,12);2*2-5H,1H3,(H,8,9,10);3*1-5H,(H,7,8,9);6*1-2H3/q6*+2;;;;;;;;;;;;/p-6
InChIKeyBMZZUUZVFYDZJZ-UHFFFAOYSA-H
XLogP70.82
TPSA361.66 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds56
Heavy Atoms313
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004566.50
LogP ≤ 570.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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Related Compounds

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
bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium
CID 159907768
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
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
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
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;hexafluoroantimony(1-)
CID 157235203
bis(diphenyl-(4-phenylsulfanylphenyl)sulfanium);tetrakis((4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium);(4-methoxyphenyl)-diphenylsulfanium;pentafluoro-λ5-stibane;(2,3,4,5,6-pentafluorophenyl)boranuide;bis(trifluoromethanesulfonate);fluoride;trihexafluorophosphate
CID 158697033
2-(4-methoxyphenyl)sulfanyl-1,3,5-trimethylbenzene
CID 13052775
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
CID 158808979
(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23132917

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate?
The IUPAC name of benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate (CID 157399821) is benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate is CC.CC.CC.CC.CC.CC.COc1ccc(S(=O)(=O)[O-])cc1.COc1ccc(S(=O)(=O)[O-])cc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(Sc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate?
The InChIKey is BMZZUUZVFYDZJZ-UHFFFAOYSA-H. The full InChI is InChI=1S/6C36H28S3.C9H12O3S.2C7H8O4S.3C6H6O3S.6C2H6/c6*1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-6-4-7(2)9(8(3)5-6)13(10,11)12;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/h6*1-28H;4-5H,1-3H3,(H,10,11,12);2*2-5H,1H3,(H,8,9,10);3*1-5H,(H,7,8,9);6*1-2H3/q6*+2;;;;;;;;;;;;/p-6.
What are the key properties of benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate?
benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate has a molecular weight of 4566.50 g/mol, XLogP of 70.82, 56 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 157399821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).