2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate

C36H49O4S- — CID 58341661

IUPAC2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(Oc2cc(C3CCCCC3)cc(C3CCCCC3)c2)cc1C1CCCCC1
InChIInChI=1S/C36H50O4S/c37-41(38,39)36-34(28-17-9-3-10-18-28)24-33(25-35(36)29-19-11-4-12-20-29)40-32-22-30(26-13-5-1-6-14-26)21-31(23-32)27-15-7-2-8-16-27/h21-29H,1-20H2,(H,37,38,39)/p-1
InChIKeyQMKTVGFOWUJVLE-UHFFFAOYSA-M
MW577.85 g/mol
LogP10.57
Rot. Bonds7

About 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate

2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate (PubChem CID 58341661) has the molecular formula C36H49O4S- and a molecular weight of 577.85 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
PubChem CID58341661
Molecular FormulaC36H49O4S-
Molecular Weight577.85 g/mol
Exact Mass577.34
IUPAC Name2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(Oc2cc(C3CCCCC3)cc(C3CCCCC3)c2)cc1C1CCCCC1
InChIInChI=1S/C36H50O4S/c37-41(38,39)36-34(28-17-9-3-10-18-28)24-33(25-35(36)29-19-11-4-12-20-29)40-32-22-30(26-13-5-1-6-14-26)21-31(23-32)27-15-7-2-8-16-27/h21-29H,1-20H2,(H,37,38,39)/p-1
InChIKeyQMKTVGFOWUJVLE-UHFFFAOYSA-M
XLogP10.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.85
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
CID 58030803
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfophenoxy)benzenesulfonate
CID 58341657
2,6-dicyclohexyl-4-hydroxybenzenesulfonate
CID 58341632
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate
CID 58030889
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
CID 170530221
3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate
CID 176603807
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
3,5-dicyclohexyl-4-hydroxybenzenesulfonate;2,6-dicyclopentyl-4-hydroxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(cyclooctyl)benzenesulfonate;2,4,6-tris(2-adamantyl)benzenesulfonate
CID 167565031
4-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
1,3,5-tricyclopentylbenzene
CID 611596

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate?
The IUPAC name of 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate (CID 58341661) is 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate.
What is the SMILES notation for 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate?
The canonical SMILES for 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate is O=S(=O)([O-])c1c(C2CCCCC2)cc(Oc2cc(C3CCCCC3)cc(C3CCCCC3)c2)cc1C1CCCCC1.
What is the InChIKey of 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate?
The InChIKey is QMKTVGFOWUJVLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H50O4S/c37-41(38,39)36-34(28-17-9-3-10-18-28)24-33(25-35(36)29-19-11-4-12-20-29)40-32-22-30(26-13-5-1-6-14-26)21-31(23-32)27-15-7-2-8-16-27/h21-29H,1-20H2,(H,37,38,39)/p-1.
What are the key properties of 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate?
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate has a molecular weight of 577.85 g/mol, XLogP of 10.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate is sourced from PubChem (CID 58341661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).