2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate

C16H18O3S — CID 102306165

IUPAC2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(C[13CH2]OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O3S/c1-13-3-7-15(8-4-13)11-12-19-20(17,18)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3/i12+1
InChIKeyDBLJZZQZTIXACJ-HNHCFKFXSA-N
MW291.38 g/mol
LogP3.25
Rot. Bonds5

About 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate

2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate (PubChem CID 102306165) has the molecular formula C16H18O3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
PubChem CID102306165
Molecular FormulaC16H18O3S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(C[13CH2]OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O3S/c1-13-3-7-15(8-4-13)11-12-19-20(17,18)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3/i12+1
InChIKeyDBLJZZQZTIXACJ-HNHCFKFXSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.25
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

2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
CID 155606420
2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 118226132
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate
CID 59318303
CID 59014857
CID 59014857
2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate
CID 159858263
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate (CID 102306165) is 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate is Cc1ccc(C[13CH2]OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate?
The InChIKey is DBLJZZQZTIXACJ-HNHCFKFXSA-N. The full InChI is InChI=1S/C16H18O3S/c1-13-3-7-15(8-4-13)11-12-19-20(17,18)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3/i12+1.
What are the key properties of 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate?
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate has a molecular weight of 291.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102306165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).