2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate

C36H48O6S3-2 — CID 58030889

IUPAC2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(Sc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc1C1CCCCC1
InChIInChI=1S/C36H50O6S3/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
InChIKeyGKUVVSUEGGDRSR-UHFFFAOYSA-L
MW672.98 g/mol
LogP9.84
Rot. Bonds8

About 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate

2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate (PubChem CID 58030889) has the molecular formula C36H48O6S3-2 and a molecular weight of 672.98 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate
PubChem CID58030889
Molecular FormulaC36H48O6S3-2
Molecular Weight672.98 g/mol
Exact Mass672.26
IUPAC Name2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(Sc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc1C1CCCCC1
InChIInChI=1S/C36H50O6S3/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
InChIKeyGKUVVSUEGGDRSR-UHFFFAOYSA-L
XLogP9.84
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.98
LogP ≤ 59.84
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-hydroxybenzenesulfonate
CID 58341632
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
CID 58030803
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfophenoxy)benzenesulfonate
CID 58341657
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol
CID 172825443
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
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
3-(2,4,6-tricyclohexylphenyl)sulfonyloxy-2,6-bis(trifluoromethyl)benzenesulfonate
CID 176603807
4-(2,4,6-tricyclohexylphenyl)sulfonyloxy-3-(trifluoromethylsulfanyl)benzenesulfonate
CID 176603694
4-bromo-3-cyclohexylbenzenesulfonamide
CID 142775607
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
CID 170530221

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate?
The IUPAC name of 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate (CID 58030889) is 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate.
What is the SMILES notation for 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate?
The canonical SMILES for 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate is O=S(=O)([O-])c1c(C2CCCCC2)cc(Sc2cc(C3CCCCC3)c(S(=O)(=O)[O-])c(C3CCCCC3)c2)cc1C1CCCCC1.
What is the InChIKey of 2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate?
The InChIKey is GKUVVSUEGGDRSR-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H50O6S3/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-sulfonatophenyl)sulfanylbenzenesulfonate?
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate has a molecular weight of 672.98 g/mol, XLogP of 9.84, 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-sulfonatophenyl)sulfanylbenzenesulfonate is sourced from PubChem (CID 58030889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).