4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid

C34H48O6S2 — CID 170530221

IUPAC4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(C2CCCC2)cc(OS(=O)(=O)c2ccc(C3CCCCCCCCCCC3)cc2)cc1C1CCCC1
InChIInChI=1S/C34H48O6S2/c35-41(36,37)34-32(28-16-10-11-17-28)24-30(25-33(34)29-18-12-13-19-29)40-42(38,39)31-22-20-27(21-23-31)26-14-8-6-4-2-1-3-5-7-9-15-26/h20-26,28-29H,1-19H2,(H,35,36,37)
InChIKeyMVELKZCOOFQEFS-UHFFFAOYSA-N
MW616.89 g/mol
LogP9.40
Rot. Bonds7

About 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid

4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid (PubChem CID 170530221) has the molecular formula C34H48O6S2 and a molecular weight of 616.89 g/mol. Its IUPAC name is 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
PubChem CID170530221
Molecular FormulaC34H48O6S2
Molecular Weight616.89 g/mol
Exact Mass616.29
IUPAC Name4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(C2CCCC2)cc(OS(=O)(=O)c2ccc(C3CCCCCCCCCCC3)cc2)cc1C1CCCC1
InChIInChI=1S/C34H48O6S2/c35-41(36,37)34-32(28-16-10-11-17-28)24-30(25-33(34)29-18-12-13-19-29)40-42(38,39)31-22-20-27(21-23-31)26-14-8-6-4-2-1-3-5-7-9-15-26/h20-26,28-29H,1-19H2,(H,35,36,37)
InChIKeyMVELKZCOOFQEFS-UHFFFAOYSA-N
XLogP9.40
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 59.40
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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Related Compounds

4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
4-[4-[(3Z)-cyclododec-3-en-1-yl]phenyl]sulfonyloxy-2,6-di(propan-2-yl)benzenesulfonic acid
CID 163443545
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfophenoxy)benzenesulfonate
CID 58341657
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclopentylbenzenesulfonate;4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclohexylbenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate;2,6-dicyclohexyl-4-(3,5-ditert-butylphenyl)sulfonyloxybenzenesulfonate
CID 160507864
(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate
CID 100820407
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
phenyl 8-cyclohexyldibenzothiophene-2-sulfonate
CID 132820197
(3-cyclopentylphenyl) benzenesulfonate
CID 88574354
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonic acid
CID 176603695
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
CID 58030803
2,3-difluoro-4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 176605048
CID 67861960
CID 67861960

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid?
The IUPAC name of 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid (CID 170530221) is 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid.
What is the SMILES notation for 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid?
The canonical SMILES for 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid is O=S(=O)(O)c1c(C2CCCC2)cc(OS(=O)(=O)c2ccc(C3CCCCCCCCCCC3)cc2)cc1C1CCCC1.
What is the InChIKey of 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid?
The InChIKey is MVELKZCOOFQEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O6S2/c35-41(36,37)34-32(28-16-10-11-17-28)24-30(25-33(34)29-18-12-13-19-29)40-42(38,39)31-22-20-27(21-23-31)26-14-8-6-4-2-1-3-5-7-9-15-26/h20-26,28-29H,1-19H2,(H,35,36,37).
What are the key properties of 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid?
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid has a molecular weight of 616.89 g/mol, XLogP of 9.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid is sourced from PubChem (CID 170530221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).