ethyl 4-(1-adamantyl)benzenesulfonate

C18H24O3S — CID 141337891

IUPACethyl 4-(1-adamantyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24O3S/c1-2-21-22(19,20)17-5-3-16(4-6-17)18-10-13-7-14(11-18)9-15(8-13)12-18/h3-6,13-15H,2,7-12H2,1H3
InChIKeyRKROIBLXIPSDDN-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.88
Rot. Bonds4

About ethyl 4-(1-adamantyl)benzenesulfonate

ethyl 4-(1-adamantyl)benzenesulfonate (PubChem CID 141337891) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is ethyl 4-(1-adamantyl)benzenesulfonate.

Molecular Properties

Compound Nameethyl 4-(1-adamantyl)benzenesulfonate
PubChem CID141337891
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Nameethyl 4-(1-adamantyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24O3S/c1-2-21-22(19,20)17-5-3-16(4-6-17)18-10-13-7-14(11-18)9-15(8-13)12-18/h3-6,13-15H,2,7-12H2,1H3
InChIKeyRKROIBLXIPSDDN-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 4-(1-adamantyl)benzenesulfonate?
The IUPAC name of ethyl 4-(1-adamantyl)benzenesulfonate (CID 141337891) is ethyl 4-(1-adamantyl)benzenesulfonate.
What is the SMILES notation for ethyl 4-(1-adamantyl)benzenesulfonate?
The canonical SMILES for ethyl 4-(1-adamantyl)benzenesulfonate is CCOS(=O)(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 4-(1-adamantyl)benzenesulfonate?
The InChIKey is RKROIBLXIPSDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-2-21-22(19,20)17-5-3-16(4-6-17)18-10-13-7-14(11-18)9-15(8-13)12-18/h3-6,13-15H,2,7-12H2,1H3.
What are the key properties of ethyl 4-(1-adamantyl)benzenesulfonate?
ethyl 4-(1-adamantyl)benzenesulfonate has a molecular weight of 320.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantyl)benzenesulfonate is sourced from PubChem (CID 141337891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).