[3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate

C14H9F2N3O3S — CID 56806439

IUPAC[3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc(-n2cncn2)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H9F2N3O3S/c15-13-5-4-12(7-14(13)16)23(20,21)22-11-3-1-2-10(6-11)19-9-17-8-18-19/h1-9H
InChIKeyOANMRTWUHJDRQR-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.31
Rot. Bonds4

About [3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate

[3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate (PubChem CID 56806439) has the molecular formula C14H9F2N3O3S and a molecular weight of 337.31 g/mol. Its IUPAC name is [3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate
PubChem CID56806439
Molecular FormulaC14H9F2N3O3S
Molecular Weight337.31 g/mol
Exact Mass337.03
IUPAC Name[3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc(-n2cncn2)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H9F2N3O3S/c15-13-5-4-12(7-14(13)16)23(20,21)22-11-3-1-2-10(6-11)19-9-17-8-18-19/h1-9H
InChIKeyOANMRTWUHJDRQR-UHFFFAOYSA-N
XLogP2.31
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate?
The IUPAC name of [3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate (CID 56806439) is [3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate.
What is the SMILES notation for [3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate?
The canonical SMILES for [3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate is O=S(=O)(Oc1cccc(-n2cncn2)c1)c1ccc(F)c(F)c1.
What is the InChIKey of [3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate?
The InChIKey is OANMRTWUHJDRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O3S/c15-13-5-4-12(7-14(13)16)23(20,21)22-11-3-1-2-10(6-11)19-9-17-8-18-19/h1-9H.
What are the key properties of [3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate?
[3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate has a molecular weight of 337.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate is sourced from PubChem (CID 56806439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).