5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid

C34H48O6S2 — CID 122501593

IUPAC5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C34H48O6S2/c1-23(2)29-22-32(24(3)19-33(29)41(35,36)37)40-42(38,39)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27/h19-23,25-27H,4-18H2,1-3H3,(H,35,36,37)
InChIKeyCVBQTANFDNGHJJ-UHFFFAOYSA-N
MW616.89 g/mol
LogP9.28
Rot. Bonds8

About 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid

5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid (PubChem CID 122501593) has the molecular formula C34H48O6S2 and a molecular weight of 616.89 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
PubChem CID122501593
Molecular FormulaC34H48O6S2
Molecular Weight616.89 g/mol
Exact Mass616.29
IUPAC Name5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C34H48O6S2/c1-23(2)29-22-32(24(3)19-33(29)41(35,36)37)40-42(38,39)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27/h19-23,25-27H,4-18H2,1-3H3,(H,35,36,37)
InChIKeyCVBQTANFDNGHJJ-UHFFFAOYSA-N
XLogP9.28
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073
5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid
CID 130311977
5-methyl-2-propan-2-yl-4-[2,4,6-tris(1-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
CID 150447171
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid
CID 176603695
4-(4-tert-butylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-tert-butylbenzoyl)oxy-5-methyl-2-propan-2-ylbenzenesulfonate;3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
CID 167705415
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 176605048
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-1,3-bis(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 176604668
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonate
CID 176603694
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
CID 156666433

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
The IUPAC name of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid (CID 122501593) is 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
The InChIKey is CVBQTANFDNGHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O6S2/c1-23(2)29-22-32(24(3)19-33(29)41(35,36)37)40-42(38,39)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27/h19-23,25-27H,4-18H2,1-3H3,(H,35,36,37).
What are the key properties of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid?
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid has a molecular weight of 616.89 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 122501593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).