(2,6-difluorophenyl)methyl 4-methylbenzenesulfonate

C14H12F2O3S — CID 150951215

IUPAC(2,6-difluorophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2c(F)cccc2F)cc1
InChIInChI=1S/C14H12F2O3S/c1-10-5-7-11(8-6-10)20(17,18)19-9-12-13(15)3-2-4-14(12)16/h2-8H,9H2,1H3
InChIKeyLKDHAFJXPONGNS-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.18
Rot. Bonds4

About (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate

(2,6-difluorophenyl)methyl 4-methylbenzenesulfonate (PubChem CID 150951215) has the molecular formula C14H12F2O3S and a molecular weight of 298.31 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl 4-methylbenzenesulfonate
PubChem CID150951215
Molecular FormulaC14H12F2O3S
Molecular Weight298.31 g/mol
Exact Mass298.05
IUPAC Name(2,6-difluorophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2c(F)cccc2F)cc1
InChIInChI=1S/C14H12F2O3S/c1-10-5-7-11(8-6-10)20(17,18)19-9-12-13(15)3-2-4-14(12)16/h2-8H,9H2,1H3
InChIKeyLKDHAFJXPONGNS-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.18
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 (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate (CID 150951215) is (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2c(F)cccc2F)cc1.
What is the InChIKey of (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is LKDHAFJXPONGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O3S/c1-10-5-7-11(8-6-10)20(17,18)19-9-12-13(15)3-2-4-14(12)16/h2-8H,9H2,1H3.
What are the key properties of (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate?
(2,6-difluorophenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 298.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 150951215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).