2-(4-phenylmethoxyphenyl)ethyl methanesulfonate

C16H18O4S — CID 11500494

IUPAC2-(4-phenylmethoxyphenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H18O4S/c1-21(17,18)20-12-11-14-7-9-16(10-8-14)19-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyBJMILJUXEDKWDJ-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.78
Rot. Bonds7

About 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate

2-(4-phenylmethoxyphenyl)ethyl methanesulfonate (PubChem CID 11500494) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-phenylmethoxyphenyl)ethyl methanesulfonate
PubChem CID11500494
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name2-(4-phenylmethoxyphenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H18O4S/c1-21(17,18)20-12-11-14-7-9-16(10-8-14)19-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyBJMILJUXEDKWDJ-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.78
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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Related Compounds

Diethylstilbestrol Dipropionate
CID 657220
Benzene, 1,1'-oxybis[4-methyl-
CID 74098
Benzyl Phenyl Ether
CID 70352
Dienestrol diacetate
CID 5805243
Entsufon Sodium
CID 23691009
Polyethylene glycol nonylphenyl ether sulfate ammonium salt
CID 24778
3,4-Bis(4-methoxyphenyl)hex-3-ene
CID 3032539
Benzyl p-tolyl ether
CID 70036
Etrogol
CID 10398072
Photoanethole
CID 641296
Nonoxynol-1
CID 92035818
PEG-1 Nonyl phenyl ether sulfate, sodium salt
CID 5463920

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate?
The IUPAC name of 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate (CID 11500494) is 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate?
The canonical SMILES for 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate?
The InChIKey is BJMILJUXEDKWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-21(17,18)20-12-11-14-7-9-16(10-8-14)19-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3.
What are the key properties of 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate?
2-(4-phenylmethoxyphenyl)ethyl methanesulfonate has a molecular weight of 306.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxyphenyl)ethyl methanesulfonate is sourced from PubChem (CID 11500494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).