2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole

C13H8F2NO4S- — CID 69030426

IUPAC2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole
SMILESO=S([O-])Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C13H9F2NO4S/c14-13(15)19-11-6-3-9(7-12(11)20-13)8-1-4-10(5-2-8)16-21(17)18/h1-7,16H,(H,17,18)/p-1
InChIKeyUGOAPCJIYITAIQ-UHFFFAOYSA-M
MW312.27 g/mol
LogP2.88
Rot. Bonds3

About 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole

2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole (PubChem CID 69030426) has the molecular formula C13H8F2NO4S- and a molecular weight of 312.27 g/mol. Its IUPAC name is 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole
PubChem CID69030426
Molecular FormulaC13H8F2NO4S-
Molecular Weight312.27 g/mol
Exact Mass312.01
IUPAC Name2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole
SMILESO=S([O-])Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C13H9F2NO4S/c14-13(15)19-11-6-3-9(7-12(11)20-13)8-1-4-10(5-2-8)16-21(17)18/h1-7,16H,(H,17,18)/p-1
InChIKeyUGOAPCJIYITAIQ-UHFFFAOYSA-M
XLogP2.88
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole?
The IUPAC name of 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole (CID 69030426) is 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole.
What is the SMILES notation for 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole?
The canonical SMILES for 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole is O=S([O-])Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole?
The InChIKey is UGOAPCJIYITAIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F2NO4S/c14-13(15)19-11-6-3-9(7-12(11)20-13)8-1-4-10(5-2-8)16-21(17)18/h1-7,16H,(H,17,18)/p-1.
What are the key properties of 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole?
2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole has a molecular weight of 312.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-[4-(sulfinatoamino)phenyl]-1,3-benzodioxole is sourced from PubChem (CID 69030426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).