[2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate

C15H12F3NO5S — CID 2837059

IUPAC[2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccccc2F)C(F)(F)[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3NO5S/c1-10-6-8-11(9-7-10)25(22,23)24-14(15(17,18)19(20)21)12-4-2-3-5-13(12)16/h2-9,14H,1H3
InChIKeyALTZTRZPAFHGNQ-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.45
Rot. Bonds6

About [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate

[2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate (PubChem CID 2837059) has the molecular formula C15H12F3NO5S and a molecular weight of 375.32 g/mol. Its IUPAC name is [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate
PubChem CID2837059
Molecular FormulaC15H12F3NO5S
Molecular Weight375.32 g/mol
Exact Mass375.04
IUPAC Name[2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccccc2F)C(F)(F)[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3NO5S/c1-10-6-8-11(9-7-10)25(22,23)24-14(15(17,18)19(20)21)12-4-2-3-5-13(12)16/h2-9,14H,1H3
InChIKeyALTZTRZPAFHGNQ-UHFFFAOYSA-N
XLogP3.45
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate (CID 2837059) is [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(c2ccccc2F)C(F)(F)[N+](=O)[O-])cc1.
What is the InChIKey of [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate?
The InChIKey is ALTZTRZPAFHGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO5S/c1-10-6-8-11(9-7-10)25(22,23)24-14(15(17,18)19(20)21)12-4-2-3-5-13(12)16/h2-9,14H,1H3.
What are the key properties of [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate?
[2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate has a molecular weight of 375.32 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-(2-fluorophenyl)-2-nitroethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2837059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).