(3,4-difluorophenyl) pyridine-3-sulfonate

C11H7F2NO3S — CID 60548557

IUPAC(3,4-difluorophenyl) pyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1cccnc1
InChIInChI=1S/C11H7F2NO3S/c12-10-4-3-8(6-11(10)13)17-18(15,16)9-2-1-5-14-7-9/h1-7H
InChIKeyKFGYMZOUOPCTMJ-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.13
Rot. Bonds3

About (3,4-difluorophenyl) pyridine-3-sulfonate

(3,4-difluorophenyl) pyridine-3-sulfonate (PubChem CID 60548557) has the molecular formula C11H7F2NO3S and a molecular weight of 271.24 g/mol. Its IUPAC name is (3,4-difluorophenyl) pyridine-3-sulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) pyridine-3-sulfonate
PubChem CID60548557
Molecular FormulaC11H7F2NO3S
Molecular Weight271.24 g/mol
Exact Mass271.01
IUPAC Name(3,4-difluorophenyl) pyridine-3-sulfonate
SMILESO=S(=O)(Oc1ccc(F)c(F)c1)c1cccnc1
InChIInChI=1S/C11H7F2NO3S/c12-10-4-3-8(6-11(10)13)17-18(15,16)9-2-1-5-14-7-9/h1-7H
InChIKeyKFGYMZOUOPCTMJ-UHFFFAOYSA-N
XLogP2.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3,4-difluorophenyl) pyridine-3-sulfonate?
The IUPAC name of (3,4-difluorophenyl) pyridine-3-sulfonate (CID 60548557) is (3,4-difluorophenyl) pyridine-3-sulfonate.
What is the SMILES notation for (3,4-difluorophenyl) pyridine-3-sulfonate?
The canonical SMILES for (3,4-difluorophenyl) pyridine-3-sulfonate is O=S(=O)(Oc1ccc(F)c(F)c1)c1cccnc1.
What is the InChIKey of (3,4-difluorophenyl) pyridine-3-sulfonate?
The InChIKey is KFGYMZOUOPCTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3S/c12-10-4-3-8(6-11(10)13)17-18(15,16)9-2-1-5-14-7-9/h1-7H.
What are the key properties of (3,4-difluorophenyl) pyridine-3-sulfonate?
(3,4-difluorophenyl) pyridine-3-sulfonate has a molecular weight of 271.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) pyridine-3-sulfonate is sourced from PubChem (CID 60548557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).