(2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate

C22H20O4S — CID 118407544

IUPAC(2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate
SMILESC=Cc1cc(Oc2ccccc2)ccc1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20O4S/c1-3-18-15-21(26-20-7-5-4-6-8-20)12-11-19(18)16-25-27(23,24)22-13-9-17(2)10-14-22/h3-15H,1,16H2,2H3
InChIKeySNKXHJDYKBSOLA-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.34
Rot. Bonds7

About (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate

(2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate (PubChem CID 118407544) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate
PubChem CID118407544
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name(2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate
SMILESC=Cc1cc(Oc2ccccc2)ccc1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20O4S/c1-3-18-15-21(26-20-7-5-4-6-8-20)12-11-19(18)16-25-27(23,24)22-13-9-17(2)10-14-22/h3-15H,1,16H2,2H3
InChIKeySNKXHJDYKBSOLA-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.34
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

(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate
CID 118407559
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
[2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717316
[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate
CID 57050758
quinolin-4-ylmethyl 4-methylbenzenesulfonate
CID 171784161
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
methylidene-bis[4-(4-methylphenoxy)phenyl]-oxo-λ6-sulfane
CID 142802622
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
methyl 2-ethenyl-4-phenoxybenzoate
CID 154641334

Frequently Asked Questions

What is the IUPAC name of (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate (CID 118407544) is (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate is C=Cc1cc(Oc2ccccc2)ccc1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is SNKXHJDYKBSOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c1-3-18-15-21(26-20-7-5-4-6-8-20)12-11-19(18)16-25-27(23,24)22-13-9-17(2)10-14-22/h3-15H,1,16H2,2H3.
What are the key properties of (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate?
(2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 380.47 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118407544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).