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

C36H48O7S2-2 — CID 58030803

IUPAC2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc1C1CCCCC1
InChIInChI=1S/C36H50O7S2/c37-44(38,39)35-31(25-13-5-1-6-14-25)21-29(22-32(35)26-15-7-2-8-16-26)43-30-23-33(27-17-9-3-10-18-27)36(45(40,41)42)34(24-30)28-19-11-4-12-20-28/h21-28H,1-20H2,(H,37,38,39)(H,40,41,42)/p-2
InChIKeyKYYWCBDYSIVTCJ-UHFFFAOYSA-L
MW656.91 g/mol
LogP9.48
Rot. Bonds8

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

2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate (PubChem CID 58030803) has the molecular formula C36H48O7S2-2 and a molecular weight of 656.91 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
PubChem CID58030803
Molecular FormulaC36H48O7S2-2
Molecular Weight656.91 g/mol
Exact Mass656.29
IUPAC Name2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc1C1CCCCC1
InChIInChI=1S/C36H50O7S2/c37-44(38,39)35-31(25-13-5-1-6-14-25)21-29(22-32(35)26-15-7-2-8-16-26)43-30-23-33(27-17-9-3-10-18-27)36(45(40,41)42)34(24-30)28-19-11-4-12-20-28/h21-28H,1-20H2,(H,37,38,39)(H,40,41,42)/p-2
InChIKeyKYYWCBDYSIVTCJ-UHFFFAOYSA-L
XLogP9.48
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
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
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
CID 170530221
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-(4-cyclododecylbenzoyl)oxy-2,6-dicyclohexylbenzenesulfonic acid
CID 176725469
3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate
CID 176603807
2,6-dicyclohexyl-4-[7-(1-methoxy-2-methylpropoxy)-6-(trifluoromethoxy)naphthalene-2-carbonyl]oxybenzenesulfonate
CID 177112266
2-cyclohexyl-4-(2,4,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531385

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate?
The IUPAC name of 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate (CID 58030803) is 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate.
What is the SMILES notation for 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate?
The canonical SMILES for 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate is O=S(=O)([O-])c1c(C2CCCCC2)cc(Oc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc1C1CCCCC1.
What is the InChIKey of 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate?
The InChIKey is KYYWCBDYSIVTCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H50O7S2/c37-44(38,39)35-31(25-13-5-1-6-14-25)21-29(22-32(35)26-15-7-2-8-16-26)43-30-23-33(27-17-9-3-10-18-27)36(45(40,41)42)34(24-30)28-19-11-4-12-20-28/h21-28H,1-20H2,(H,37,38,39)(H,40,41,42)/p-2.
What are the key properties of 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate?
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate has a molecular weight of 656.91 g/mol, XLogP of 9.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate is sourced from PubChem (CID 58030803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).