2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate

C39H58O6S2-2 — CID 159249814

IUPAC2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C24H36O3S.C15H24O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h16-20H,1-15H2,(H,25,26,27);7-11H,1-6H3,(H,16,17,18)/p-2
InChIKeyKVDKUJAJARSAGE-UHFFFAOYSA-L
MW687.02 g/mol
LogP10.69
Rot. Bonds8

About 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate

2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 159249814) has the molecular formula C39H58O6S2-2 and a molecular weight of 687.02 g/mol. Its IUPAC name is 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID159249814
Molecular FormulaC39H58O6S2-2
Molecular Weight687.02 g/mol
Exact Mass686.37
IUPAC Name2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C24H36O3S.C15H24O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h16-20H,1-15H2,(H,25,26,27);7-11H,1-6H3,(H,16,17,18)/p-2
InChIKeyKVDKUJAJARSAGE-UHFFFAOYSA-L
XLogP10.69
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.02
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
2,6-dicyclohexyl-4-(3,5-dicyclohexylphenoxy)benzenesulfonate
CID 58341661
benzenesulfonyl-(2,4,6-tricyclohexylphenyl)sulfonylazanide;bis[(2,4,6-tricyclohexylphenyl)sulfonyl]azanide;(4-methylphenyl)sulfonyl-(2,4,6-tricyclohexylphenyl)sulfonylazanide;(2,4,6-tricyclohexylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide;(2,4,6-tricyclohexylphenyl)sulfonyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide
CID 159508483
2,6-dicyclohexyl-4-hydroxybenzenesulfonate
CID 58341632
2,6-di(propan-2-yl)benzenesulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 159389377
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenyl)sulfanylbenzenesulfonate
CID 58030889
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfonatophenoxy)benzenesulfonate
CID 58030803
(3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 146264794
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonic acid
CID 122501593
5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid
CID 130311977
oxido-oxo-sulfanylidene-[2,4,6-tri(propan-2-yl)phenyl]-λ6-sulfane
CID 59594085
2,6-dicyclohexyl-4-(3,5-dicyclohexyl-4-sulfophenoxy)benzenesulfonate
CID 58341657

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 159249814) is 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is KVDKUJAJARSAGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H36O3S.C15H24O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h16-20H,1-15H2,(H,25,26,27);7-11H,1-6H3,(H,16,17,18)/p-2.
What are the key properties of 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 687.02 g/mol, XLogP of 10.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 159249814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).