2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid

C99H154O15S5 — CID 159389377

IUPAC2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.O=S(=O)(O)c1c(C2CCCCC2)c(C2CCCCC2)cc(C2CCCCC2)c1C1CCCCC1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C30H46O3S.C24H36O3S.C18H30O3S.C15H24O3S.C12H18O3S/c31-34(32,33)30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)29(30)25-19-11-4-12-20-25;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15/h21-25H,1-20H2,(H,31,32,33);16-20H,1-15H2,(H,25,26,27);10-11H,1-9H3,(H,19,20,21);7-11H,1-6H3,(H,16,17,18);5-9H,1-4H3,(H,13,14,15)
InChIKeyLLXNJUBYJCPIJN-UHFFFAOYSA-N
MW1744.64 g/mol
LogP28.51
Rot. Bonds17

About 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid

2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid (PubChem CID 159389377) has the molecular formula C99H154O15S5 and a molecular weight of 1744.64 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
PubChem CID159389377
Molecular FormulaC99H154O15S5
Molecular Weight1744.64 g/mol
Exact Mass1742.99
IUPAC Name2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.O=S(=O)(O)c1c(C2CCCCC2)c(C2CCCCC2)cc(C2CCCCC2)c1C1CCCCC1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C30H46O3S.C24H36O3S.C18H30O3S.C15H24O3S.C12H18O3S/c31-34(32,33)30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)29(30)25-19-11-4-12-20-25;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15/h21-25H,1-20H2,(H,31,32,33);16-20H,1-15H2,(H,25,26,27);10-11H,1-9H3,(H,19,20,21);7-11H,1-6H3,(H,16,17,18);5-9H,1-4H3,(H,13,14,15)
InChIKeyLLXNJUBYJCPIJN-UHFFFAOYSA-N
XLogP28.51
TPSA271.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001744.64
LogP ≤ 528.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid with MolForge

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Related Compounds

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 159846105
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
2,6-di(propan-2-yl)benzenesulfonic acid;[3-[3-methyl-5-(trifluoromethyl)phenoxy]-3-phenylpropyl] 2,4,6-tri(propan-2-yl)benzenesulfonate;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 158052336
5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid
CID 130311977
benzenesulfonyl-(2,4,6-tricyclohexylphenyl)sulfonylazanide;bis[(2,4,6-tricyclohexylphenyl)sulfonyl]azanide;(4-methylphenyl)sulfonyl-(2,4,6-tricyclohexylphenyl)sulfonylazanide;(2,4,6-tricyclohexylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;(2,4,6-tricyclohexylphenyl)sulfonyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide
CID 159508483
2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
CID 122501593
9-(2,6-dicyclohexylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]anthracene
CID 142358364
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
2-cyclohexyl-6-propan-2-ylphenol
CID 3058302
2-tert-butyl-3-cyclohexyl-6-propan-2-ylphenol
CID 23325923

Frequently Asked Questions

What is the IUPAC name of 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid (CID 159389377) is 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid is CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.O=S(=O)(O)c1c(C2CCCCC2)c(C2CCCCC2)cc(C2CCCCC2)c1C1CCCCC1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The InChIKey is LLXNJUBYJCPIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3S.C24H36O3S.C18H30O3S.C15H24O3S.C12H18O3S/c31-34(32,33)30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)29(30)25-19-11-4-12-20-25;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15/h21-25H,1-20H2,(H,31,32,33);16-20H,1-15H2,(H,25,26,27);10-11H,1-9H3,(H,19,20,21);7-11H,1-6H3,(H,16,17,18);5-9H,1-4H3,(H,13,14,15).
What are the key properties of 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?
2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid has a molecular weight of 1744.64 g/mol, XLogP of 28.51, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 159389377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).