2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate

C16H18O4S — CID 11771195

IUPAC2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCOc1ccccc1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O4S/c1-13-7-9-15(10-8-13)21(17,18)20-12-11-14-5-3-4-6-16(14)19-2/h3-10H,11-12H2,1-2H3
InChIKeyQHCUWTRWPVJTDN-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.95
Rot. Bonds6

About 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate

2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 11771195) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate
PubChem CID11771195
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCOc1ccccc1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O4S/c1-13-7-9-15(10-8-13)21(17,18)20-12-11-14-5-3-4-6-16(14)19-2/h3-10H,11-12H2,1-2H3
InChIKeyQHCUWTRWPVJTDN-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.95
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 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate (CID 11771195) is 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate is COc1ccccc1CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is QHCUWTRWPVJTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-13-7-9-15(10-8-13)21(17,18)20-12-11-14-5-3-4-6-16(14)19-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate?
2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 306.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11771195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).