(3-ethylphenyl) 4-methylbenzenesulfonate

C15H16O3S — CID 18424481

IUPAC(3-ethylphenyl) 4-methylbenzenesulfonate
SMILESCCc1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C15H16O3S/c1-3-13-5-4-6-14(11-13)18-19(16,17)15-9-7-12(2)8-10-15/h4-11H,3H2,1-2H3
InChIKeyUDKBRMXVMFFIDN-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.33
Rot. Bonds4

About (3-ethylphenyl) 4-methylbenzenesulfonate

(3-ethylphenyl) 4-methylbenzenesulfonate (PubChem CID 18424481) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is (3-ethylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-ethylphenyl) 4-methylbenzenesulfonate
PubChem CID18424481
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name(3-ethylphenyl) 4-methylbenzenesulfonate
SMILESCCc1cccc(OS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C15H16O3S/c1-3-13-5-4-6-14(11-13)18-19(16,17)15-9-7-12(2)8-10-15/h4-11H,3H2,1-2H3
InChIKeyUDKBRMXVMFFIDN-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.33
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

[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 23034261
(3-ethylphenyl) hydrogen sulfate
CID 86290012
[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate
CID 87297743
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
N-[2-(3-ethylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113100033
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
4-(3-ethylphenoxy)-1-(4-methylphenyl)sulfonylpiperidine
CID 110420727
1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene
CID 157421364

Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-ethylphenyl) 4-methylbenzenesulfonate (CID 18424481) is (3-ethylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-ethylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-ethylphenyl) 4-methylbenzenesulfonate is CCc1cccc(OS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of (3-ethylphenyl) 4-methylbenzenesulfonate?
The InChIKey is UDKBRMXVMFFIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-3-13-5-4-6-14(11-13)18-19(16,17)15-9-7-12(2)8-10-15/h4-11H,3H2,1-2H3.
What are the key properties of (3-ethylphenyl) 4-methylbenzenesulfonate?
(3-ethylphenyl) 4-methylbenzenesulfonate has a molecular weight of 276.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 18424481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).