[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate

C17H15F5O4S — CID 19004014

IUPAC[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate
SMILESCOc1cc(C)c(S(=O)(=O)OC(F)(F)c2ccc(F)c(F)c2F)c(C)c1C
InChIInChI=1S/C17H15F5O4S/c1-8-7-13(25-4)9(2)10(3)16(8)27(23,24)26-17(21,22)11-5-6-12(18)15(20)14(11)19/h5-7H,1-4H3
InChIKeyNRLOEQBOBRDHBN-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.49
Rot. Bonds5

About [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate

[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate (PubChem CID 19004014) has the molecular formula C17H15F5O4S and a molecular weight of 410.36 g/mol. Its IUPAC name is [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate
PubChem CID19004014
Molecular FormulaC17H15F5O4S
Molecular Weight410.36 g/mol
Exact Mass410.06
IUPAC Name[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate
SMILESCOc1cc(C)c(S(=O)(=O)OC(F)(F)c2ccc(F)c(F)c2F)c(C)c1C
InChIInChI=1S/C17H15F5O4S/c1-8-7-13(25-4)9(2)10(3)16(8)27(23,24)26-17(21,22)11-5-6-12(18)15(20)14(11)19/h5-7H,1-4H3
InChIKeyNRLOEQBOBRDHBN-UHFFFAOYSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-2,3,6-trimethylbenzenesulfonate?
The IUPAC name of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate (CID 19004014) is [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate.
What is the SMILES notation for [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate?
The canonical SMILES for [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate is COc1cc(C)c(S(=O)(=O)OC(F)(F)c2ccc(F)c(F)c2F)c(C)c1C.
What is the InChIKey of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate?
The InChIKey is NRLOEQBOBRDHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5O4S/c1-8-7-13(25-4)9(2)10(3)16(8)27(23,24)26-17(21,22)11-5-6-12(18)15(20)14(11)19/h5-7H,1-4H3.
What are the key properties of [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate?
[difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate has a molecular weight of 410.36 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(2,3,4-trifluorophenyl)methyl] 4-methoxy-2,3,6-trimethylbenzenesulfonate is sourced from PubChem (CID 19004014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).