sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane

C61H68AlCl5N3NaO17S6 — CID 161182692

IUPACsodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane
SMILESC1CCOC1.CC1=CCc2ccccc21.CS(=O)(=O)Cl.Cc1cn(S(C)(=O)=O)c2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc12.Cc1cn(S(C)(=O)=O)c2ccccc12.Cc1cn(S(C)(=O)=O)c2ccccc12.Cl[Al](Cl)Cl.O=S(=O)(Cl)c1ccc2c(c1)OCCO2.[H-].[Na+]
InChIInChI=1S/C18H17NO6S2.2C10H11NO2S.C10H10.C8H7ClO4S.C4H8O.CH3ClO2S.Al.3ClH.Na.H/c1-12-11-19(26(2,20)21)16-5-3-13(9-15(12)16)27(22,23)14-4-6-17-18(10-14)25-8-7-24-17;2*1-8-7-11(14(2,12)13)10-6-4-3-5-9(8)10;1-8-6-7-9-4-2-3-5-10(8)9;9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7;1-2-4-5-3-1;1-5(2,3)4;;;;;;/h3-6,9-11H,7-8H2,1-2H3;2*3-7H,1-2H3;2-6H,7H2,1H3;1-2,5H,3-4H2;1-4H2;1H3;;3*1H;;/q;;;;;;;+3;;;;+1;-1/p-3
InChIKeyHBOPKJJUECCXMI-UHFFFAOYSA-K
MW1534.86 g/mol
LogP9.69
Rot. Bonds6

About sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane

sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane (PubChem CID 161182692) has the molecular formula C61H68AlCl5N3NaO17S6 and a molecular weight of 1534.86 g/mol. Its IUPAC name is sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane.

Molecular Properties

Compound Namesodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane
PubChem CID161182692
Molecular FormulaC61H68AlCl5N3NaO17S6
Molecular Weight1534.86 g/mol
Exact Mass1531.10
IUPAC Namesodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane
SMILESC1CCOC1.CC1=CCc2ccccc21.CS(=O)(=O)Cl.Cc1cn(S(C)(=O)=O)c2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc12.Cc1cn(S(C)(=O)=O)c2ccccc12.Cc1cn(S(C)(=O)=O)c2ccccc12.Cl[Al](Cl)Cl.O=S(=O)(Cl)c1ccc2c(c1)OCCO2.[H-].[Na+]
InChIInChI=1S/C18H17NO6S2.2C10H11NO2S.C10H10.C8H7ClO4S.C4H8O.CH3ClO2S.Al.3ClH.Na.H/c1-12-11-19(26(2,20)21)16-5-3-13(9-15(12)16)27(22,23)14-4-6-17-18(10-14)25-8-7-24-17;2*1-8-7-11(14(2,12)13)10-6-4-3-5-9(8)10;1-8-6-7-9-4-2-3-5-10(8)9;9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7;1-2-4-5-3-1;1-5(2,3)4;;;;;;/h3-6,9-11H,7-8H2,1-2H3;2*3-7H,1-2H3;2-6H,7H2,1H3;1-2,5H,3-4H2;1-4H2;1H3;;3*1H;;/q;;;;;;;+3;;;;+1;-1/p-3
InChIKeyHBOPKJJUECCXMI-UHFFFAOYSA-K
XLogP9.69
TPSA265.78 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001534.86
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane with MolForge

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Related Compounds

5-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methylsulfonylindole
CID 71460875
5-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole
CID 56969172
1,5-Bis(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3-dihydroindole;1-(2,6-difluorophenyl)sulfonyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methyl-2,3-dihydroindole;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(3-methylphenyl)sulfonyl-2,3-dihydroindole;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
CID 157471605
2-(3-Dibenzothiophen-5-ium-5-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-(4-dibenzothiophen-5-ium-5-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[3-[ethyl-(1-methylindol-3-yl)sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[2-[(1-methylindol-3-yl)-phenylsulfonio]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-[3-[naphthalen-1-yl(phenyl)sulfonio]phenoxy]sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(3-thianthren-5-ium-5-ylphenoxy)sulfonylpropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-phenoxathiin-10-ium-10-ylphenoxy)propane-1-sulfonate
CID 159891498
5-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-(2-methylphenyl)sulfonylindole
CID 56969624

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane?
The IUPAC name of sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane (CID 161182692) is sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane.
What is the SMILES notation for sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane?
The canonical SMILES for sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane is C1CCOC1.CC1=CCc2ccccc21.CS(=O)(=O)Cl.Cc1cn(S(C)(=O)=O)c2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc12.Cc1cn(S(C)(=O)=O)c2ccccc12.Cc1cn(S(C)(=O)=O)c2ccccc12.Cl[Al](Cl)Cl.O=S(=O)(Cl)c1ccc2c(c1)OCCO2.[H-].[Na+].
What is the InChIKey of sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane?
The InChIKey is HBOPKJJUECCXMI-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H17NO6S2.2C10H11NO2S.C10H10.C8H7ClO4S.C4H8O.CH3ClO2S.Al.3ClH.Na.H/c1-12-11-19(26(2,20)21)16-5-3-13(9-15(12)16)27(22,23)14-4-6-17-18(10-14)25-8-7-24-17;2*1-8-7-11(14(2,12)13)10-6-4-3-5-9(8)10;1-8-6-7-9-4-2-3-5-10(8)9;9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7;1-2-4-5-3-1;1-5(2,3)4;;;;;;/h3-6,9-11H,7-8H2,1-2H3;2*3-7H,1-2H3;2-6H,7H2,1H3;1-2,5H,3-4H2;1-4H2;1H3;;3*1H;;/q;;;;;;;+3;;;;+1;-1/p-3.
What are the key properties of sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane?
sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane has a molecular weight of 1534.86 g/mol, XLogP of 9.69, 6 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride;5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-1-methylsulfonylindole;hydride;methanesulfonyl chloride;3-methyl-1H-indene;bis(3-methyl-1-methylsulfonylindole);oxolane;trichloroalumane is sourced from PubChem (CID 161182692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).