2,6-dicyclohexyl-4-hydroxybenzenesulfonate

C18H25O4S- — CID 58341632

IUPAC2,6-dicyclohexyl-4-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(O)cc1C1CCCCC1
InChIInChI=1S/C18H26O4S/c19-15-11-16(13-7-3-1-4-8-13)18(23(20,21)22)17(12-15)14-9-5-2-6-10-14/h11-14,19H,1-10H2,(H,20,21,22)/p-1
InChIKeyZMUMBQLHUUWVRZ-UHFFFAOYSA-M
MW337.46 g/mol
LogP4.39
Rot. Bonds3

About 2,6-dicyclohexyl-4-hydroxybenzenesulfonate

2,6-dicyclohexyl-4-hydroxybenzenesulfonate (PubChem CID 58341632) has the molecular formula C18H25O4S- and a molecular weight of 337.46 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-hydroxybenzenesulfonate
PubChem CID58341632
Molecular FormulaC18H25O4S-
Molecular Weight337.46 g/mol
Exact Mass337.15
IUPAC Name2,6-dicyclohexyl-4-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(O)cc1C1CCCCC1
InChIInChI=1S/C18H26O4S/c19-15-11-16(13-7-3-1-4-8-13)18(23(20,21)22)17(12-15)14-9-5-2-6-10-14/h11-14,19H,1-10H2,(H,20,21,22)/p-1
InChIKeyZMUMBQLHUUWVRZ-UHFFFAOYSA-M
XLogP4.39
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
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-sulfonatophenyl)sulfanylbenzenesulfonate
CID 58030889
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-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
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
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
4,6-dicyclohexylbenzene-1,3-diol
CID 3020817
3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol
CID 54067427
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

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-hydroxybenzenesulfonate?
The IUPAC name of 2,6-dicyclohexyl-4-hydroxybenzenesulfonate (CID 58341632) is 2,6-dicyclohexyl-4-hydroxybenzenesulfonate.
What is the SMILES notation for 2,6-dicyclohexyl-4-hydroxybenzenesulfonate?
The canonical SMILES for 2,6-dicyclohexyl-4-hydroxybenzenesulfonate is O=S(=O)([O-])c1c(C2CCCCC2)cc(O)cc1C1CCCCC1.
What is the InChIKey of 2,6-dicyclohexyl-4-hydroxybenzenesulfonate?
The InChIKey is ZMUMBQLHUUWVRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O4S/c19-15-11-16(13-7-3-1-4-8-13)18(23(20,21)22)17(12-15)14-9-5-2-6-10-14/h11-14,19H,1-10H2,(H,20,21,22)/p-1.
What are the key properties of 2,6-dicyclohexyl-4-hydroxybenzenesulfonate?
2,6-dicyclohexyl-4-hydroxybenzenesulfonate has a molecular weight of 337.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-hydroxybenzenesulfonate is sourced from PubChem (CID 58341632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).