(2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate

C16H18O4S — CID 3600088

IUPAC(2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate
SMILESCOC(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-13-8-10-15(11-9-13)21(17,18)20-12-16(19-2)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeySLGJXFGDRSSEBP-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.09
Rot. Bonds6

About (2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate

(2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate (PubChem CID 3600088) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate
PubChem CID3600088
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate
SMILESCOC(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-13-8-10-15(11-9-13)21(17,18)20-12-16(19-2)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeySLGJXFGDRSSEBP-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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-methoxy-2-phenylethyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate (CID 3600088) is (2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate is COC(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate?
The InChIKey is SLGJXFGDRSSEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-13-8-10-15(11-9-13)21(17,18)20-12-16(19-2)14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3.
What are the key properties of (2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate?
(2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate has a molecular weight of 306.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-phenylethyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 3600088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).