(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate

C16H15ClO3S — CID 118407559

IUPAC(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate
SMILESC=Cc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C16H15ClO3S/c1-3-14-7-6-13(10-16(14)17)11-20-21(18,19)15-8-4-12(2)5-9-15/h3-10H,1,11H2,2H3
InChIKeyRHEXSUFYVIPTHV-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.20
Rot. Bonds5

About (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate

(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate (PubChem CID 118407559) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate
PubChem CID118407559
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate
SMILESC=Cc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C16H15ClO3S/c1-3-14-7-6-13(10-16(14)17)11-20-21(18,19)15-8-4-12(2)5-9-15/h3-10H,1,11H2,2H3
InChIKeyRHEXSUFYVIPTHV-UHFFFAOYSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.20
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

(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
(2-ethenyl-4-phenoxyphenyl)methyl 4-methylbenzenesulfonate
CID 118407544
[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 91257186
2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate
CID 159858263
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(4-methoxyphenyl)methyl 4-ethenylbenzenesulfonate
CID 86126985
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate (CID 118407559) is (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate is C=Cc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is RHEXSUFYVIPTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-3-14-7-6-13(10-16(14)17)11-20-21(18,19)15-8-4-12(2)5-9-15/h3-10H,1,11H2,2H3.
What are the key properties of (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate?
(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 322.81 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118407559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).