(3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate

C32H46O3S2 — CID 146264794

IUPAC(3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCSc1c(C2CCCC2)cc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1C1CCCC1
InChIInChI=1S/C32H46O3S2/c1-20(2)25-16-27(21(3)4)32(28(17-25)22(5)6)37(33,34)35-26-18-29(23-12-8-9-13-23)31(36-7)30(19-26)24-14-10-11-15-24/h16-24H,8-15H2,1-7H3
InChIKeyXNYAPUBYZCVXQF-UHFFFAOYSA-N
MW542.85 g/mol
LogP9.86
Rot. Bonds9

About (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate

(3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 146264794) has the molecular formula C32H46O3S2 and a molecular weight of 542.85 g/mol. Its IUPAC name is (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID146264794
Molecular FormulaC32H46O3S2
Molecular Weight542.85 g/mol
Exact Mass542.29
IUPAC Name(3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCSc1c(C2CCCC2)cc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1C1CCCC1
InChIInChI=1S/C32H46O3S2/c1-20(2)25-16-27(21(3)4)32(28(17-25)22(5)6)37(33,34)35-26-18-29(23-12-8-9-13-23)31(36-7)30(19-26)24-14-10-11-15-24/h16-24H,8-15H2,1-7H3
InChIKeyXNYAPUBYZCVXQF-UHFFFAOYSA-N
XLogP9.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 146264794) is (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate is CSc1c(C2CCCC2)cc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1C1CCCC1.
What is the InChIKey of (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is XNYAPUBYZCVXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O3S2/c1-20(2)25-16-27(21(3)4)32(28(17-25)22(5)6)37(33,34)35-26-18-29(23-12-8-9-13-23)31(36-7)30(19-26)24-14-10-11-15-24/h16-24H,8-15H2,1-7H3.
What are the key properties of (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
(3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 542.85 g/mol, XLogP of 9.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dicyclopentyl-4-methylsulfanylphenyl) 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 146264794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).