[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate

C14H9F5O3S — CID 19004013

IUPAC[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(F)(F)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H9F5O3S/c1-8-2-4-9(5-3-8)23(20,21)22-14(18,19)10-6-7-11(15)13(17)12(10)16/h2-7H,1H3
InChIKeyWSEMIVOFHJQMSI-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.87
Rot. Bonds4

About [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate

[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate (PubChem CID 19004013) has the molecular formula C14H9F5O3S and a molecular weight of 352.28 g/mol. Its IUPAC name is [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate
PubChem CID19004013
Molecular FormulaC14H9F5O3S
Molecular Weight352.28 g/mol
Exact Mass352.02
IUPAC Name[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(F)(F)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H9F5O3S/c1-8-2-4-9(5-3-8)23(20,21)22-14(18,19)10-6-7-11(15)13(17)12(10)16/h2-7H,1H3
InChIKeyWSEMIVOFHJQMSI-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate?
The IUPAC name of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate (CID 19004013) is [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate?
The canonical SMILES for [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(F)(F)c2ccc(F)c(F)c2F)cc1.
What is the InChIKey of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate?
The InChIKey is WSEMIVOFHJQMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5O3S/c1-8-2-4-9(5-3-8)23(20,21)22-14(18,19)10-6-7-11(15)13(17)12(10)16/h2-7H,1H3.
What are the key properties of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate?
[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate has a molecular weight of 352.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19004013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).