adamantane;ethyl 4-methylbenzenesulfonate

C19H28O3S — CID 175411135

IUPACadamantane;ethyl 4-methylbenzenesulfonate
SMILESC1C2CC3CC1CC(C2)C3.CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H16.C9H12O3S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-3-12-13(10,11)9-6-4-8(2)5-7-9/h7-10H,1-6H2;4-7H,3H2,1-2H3
InChIKeyAEDVJUFLSHKEKB-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.55
Rot. Bonds3

About adamantane;ethyl 4-methylbenzenesulfonate

adamantane;ethyl 4-methylbenzenesulfonate (PubChem CID 175411135) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is adamantane;ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameadamantane;ethyl 4-methylbenzenesulfonate
PubChem CID175411135
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Nameadamantane;ethyl 4-methylbenzenesulfonate
SMILESC1C2CC3CC1CC(C2)C3.CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H16.C9H12O3S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-3-12-13(10,11)9-6-4-8(2)5-7-9/h7-10H,1-6H2;4-7H,3H2,1-2H3
InChIKeyAEDVJUFLSHKEKB-UHFFFAOYSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.55
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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Related Compounds

ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
ethyl 4-(1-adamantyl)benzenesulfonate
CID 141337891
sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate
CID 123878920
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
ethyl 4-fluorobenzenesulfonate
CID 15066302
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
CID 91080458
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025
diethylphosphorylmethyl 4-methylbenzenesulfonate
CID 156816853

Frequently Asked Questions

What is the IUPAC name of adamantane;ethyl 4-methylbenzenesulfonate?
The IUPAC name of adamantane;ethyl 4-methylbenzenesulfonate (CID 175411135) is adamantane;ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for adamantane;ethyl 4-methylbenzenesulfonate?
The canonical SMILES for adamantane;ethyl 4-methylbenzenesulfonate is C1C2CC3CC1CC(C2)C3.CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of adamantane;ethyl 4-methylbenzenesulfonate?
The InChIKey is AEDVJUFLSHKEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C9H12O3S/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-3-12-13(10,11)9-6-4-8(2)5-7-9/h7-10H,1-6H2;4-7H,3H2,1-2H3.
What are the key properties of adamantane;ethyl 4-methylbenzenesulfonate?
adamantane;ethyl 4-methylbenzenesulfonate has a molecular weight of 336.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 175411135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).