(4-chlorophenyl)methyl 4-methylbenzenesulfonate

C14H13ClO3S — CID 13462594

IUPAC(4-chlorophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H13ClO3S/c1-11-2-8-14(9-3-11)19(16,17)18-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3
InChIKeyCFNIWCJEUPNISN-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.55
Rot. Bonds4

About (4-chlorophenyl)methyl 4-methylbenzenesulfonate

(4-chlorophenyl)methyl 4-methylbenzenesulfonate (PubChem CID 13462594) has the molecular formula C14H13ClO3S and a molecular weight of 296.78 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-methylbenzenesulfonate
PubChem CID13462594
Molecular FormulaC14H13ClO3S
Molecular Weight296.78 g/mol
Exact Mass296.03
IUPAC Name(4-chlorophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H13ClO3S/c1-11-2-8-14(9-3-11)19(16,17)18-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3
InChIKeyCFNIWCJEUPNISN-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.55
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-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate
CID 118407559
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate
CID 58361962
(4-methylphenyl)methyl methanesulfonate
CID 22896234
3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate
CID 101011870
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 91257186

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-chlorophenyl)methyl 4-methylbenzenesulfonate (CID 13462594) is (4-chlorophenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-chlorophenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is CFNIWCJEUPNISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S/c1-11-2-8-14(9-3-11)19(16,17)18-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 4-methylbenzenesulfonate?
(4-chlorophenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 296.78 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13462594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).