1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid

C27H26O12S4 — CID 150475317

IUPAC1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)OC2=CC=CC(OS(=O)(=O)c3ccc(C)cc3)(S(=O)(=O)O)C2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26O12S4/c1-19-6-12-22(13-7-19)40(28,29)37-25-5-4-18-27(43(34,35)36,39-42(32,33)24-16-10-21(3)11-17-24)26(25)38-41(30,31)23-14-8-20(2)9-15-23/h4-18,26H,1-3H3,(H,34,35,36)
InChIKeyHSQXLTMBPKYXTD-UHFFFAOYSA-N
MW670.76 g/mol
LogP3.53
Rot. Bonds10

About 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid

1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 150475317) has the molecular formula C27H26O12S4 and a molecular weight of 670.76 g/mol. Its IUPAC name is 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid
PubChem CID150475317
Molecular FormulaC27H26O12S4
Molecular Weight670.76 g/mol
Exact Mass670.03
IUPAC Name1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)OC2=CC=CC(OS(=O)(=O)c3ccc(C)cc3)(S(=O)(=O)O)C2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26O12S4/c1-19-6-12-22(13-7-19)40(28,29)37-25-5-4-18-27(43(34,35)36,39-42(32,33)24-16-10-21(3)11-17-24)26(25)38-41(30,31)23-14-8-20(2)9-15-23/h4-18,26H,1-3H3,(H,34,35,36)
InChIKeyHSQXLTMBPKYXTD-UHFFFAOYSA-N
XLogP3.53
TPSA184.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 175505300
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) 4-methylbenzenesulfonate
CID 87625142
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351

Frequently Asked Questions

What is the IUPAC name of 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid (CID 150475317) is 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid is Cc1ccc(S(=O)(=O)OC2=CC=CC(OS(=O)(=O)c3ccc(C)cc3)(S(=O)(=O)O)C2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is HSQXLTMBPKYXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O12S4/c1-19-6-12-22(13-7-19)40(28,29)37-25-5-4-18-27(43(34,35)36,39-42(32,33)24-16-10-21(3)11-17-24)26(25)38-41(30,31)23-14-8-20(2)9-15-23/h4-18,26H,1-3H3,(H,34,35,36).
What are the key properties of 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid?
1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 670.76 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-tris-(4-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 150475317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).