2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate

C33H45O5S- — CID 140708489

IUPAC2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate
SMILESCC(C)(C)c1cc(C(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C33H46O5S/c1-32(2,3)25-17-24(18-26(19-25)33(4,5)6)31(34)38-27-20-28(22-13-9-7-10-14-22)30(39(35,36)37)29(21-27)23-15-11-8-12-16-23/h17-23H,7-16H2,1-6H3,(H,35,36,37)/p-1
InChIKeyOTRWDZQPWJVKLR-UHFFFAOYSA-M
MW553.79 g/mol
LogP8.50
Rot. Bonds5

About 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate

2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate (PubChem CID 140708489) has the molecular formula C33H45O5S- and a molecular weight of 553.79 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate
PubChem CID140708489
Molecular FormulaC33H45O5S-
Molecular Weight553.79 g/mol
Exact Mass553.30
IUPAC Name2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate
SMILESCC(C)(C)c1cc(C(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C33H46O5S/c1-32(2,3)25-17-24(18-26(19-25)33(4,5)6)31(34)38-27-20-28(22-13-9-7-10-14-22)30(39(35,36)37)29(21-27)23-15-11-8-12-16-23/h17-23H,7-16H2,1-6H3,(H,35,36,37)/p-1
InChIKeyOTRWDZQPWJVKLR-UHFFFAOYSA-M
XLogP8.50
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-Di(propan-2-yl)phenoxy]carbonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89752645
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 153471671
4-Benzoyloxy-2,3,5-trifluoro-6-prop-1-en-2-ylbenzenesulfonic acid
CID 174331786
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176602995
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603145
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-methylbutan-2-yl)benzoyl]oxybenzenesulfonate
CID 176603443
4-[2,5-Bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176603591
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603606
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603772
2,3,5,6-Tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603852
2,3,5,6-Tetrafluoro-4-[3-(2,4,6-tricyclohexylphenyl)sulfonyloxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 176603904
2,3,5,6-Tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate
CID 176604017

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate (CID 140708489) is 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate is CC(C)(C)c1cc(C(=O)Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate?
The InChIKey is OTRWDZQPWJVKLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H46O5S/c1-32(2,3)25-17-24(18-26(19-25)33(4,5)6)31(34)38-27-20-28(22-13-9-7-10-14-22)30(39(35,36)37)29(21-27)23-15-11-8-12-16-23/h17-23H,7-16H2,1-6H3,(H,35,36,37)/p-1.
What are the key properties of 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate?
2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate has a molecular weight of 553.79 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-(3,5-ditert-butylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 140708489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).