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

C14H12ClFO3S — CID 54176025

IUPAC(3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H12ClFO3S/c1-10-2-5-12(6-3-10)20(17,18)19-9-11-4-7-14(16)13(15)8-11/h2-8H,9H2,1H3
InChIKeyOYKRRHDPGCNYMY-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.69
Rot. Bonds4

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

(3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate (PubChem CID 54176025) has the molecular formula C14H12ClFO3S and a molecular weight of 314.77 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate
PubChem CID54176025
Molecular FormulaC14H12ClFO3S
Molecular Weight314.77 g/mol
Exact Mass314.02
IUPAC Name(3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H12ClFO3S/c1-10-2-5-12(6-3-10)20(17,18)19-9-11-4-7-14(16)13(15)8-11/h2-8H,9H2,1H3
InChIKeyOYKRRHDPGCNYMY-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate (CID 54176025) is (3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is OYKRRHDPGCNYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFO3S/c1-10-2-5-12(6-3-10)20(17,18)19-9-11-4-7-14(16)13(15)8-11/h2-8H,9H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate?
(3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 314.77 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54176025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).