2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene

C9H9BrF2NO2S- — CID 70308367

IUPAC2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene
SMILESO=S([O-])NCCCc1ccc(F)c(Br)c1F
InChIInChI=1S/C9H10BrF2NO2S/c10-8-7(11)4-3-6(9(8)12)2-1-5-13-16(14)15/h3-4,13H,1-2,5H2,(H,14,15)/p-1
InChIKeyWYPBOEKKPMHCKH-UHFFFAOYSA-M
MW313.14 g/mol
LogP2.04
Rot. Bonds5

About 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene

2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene (PubChem CID 70308367) has the molecular formula C9H9BrF2NO2S- and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene.

Molecular Properties

Compound Name2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene
PubChem CID70308367
Molecular FormulaC9H9BrF2NO2S-
Molecular Weight313.14 g/mol
Exact Mass311.95
IUPAC Name2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene
SMILESO=S([O-])NCCCc1ccc(F)c(Br)c1F
InChIInChI=1S/C9H10BrF2NO2S/c10-8-7(11)4-3-6(9(8)12)2-1-5-13-16(14)15/h3-4,13H,1-2,5H2,(H,14,15)/p-1
InChIKeyWYPBOEKKPMHCKH-UHFFFAOYSA-M
XLogP2.04
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene?
The IUPAC name of 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene (CID 70308367) is 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene.
What is the SMILES notation for 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene?
The canonical SMILES for 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene is O=S([O-])NCCCc1ccc(F)c(Br)c1F.
What is the InChIKey of 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene?
The InChIKey is WYPBOEKKPMHCKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10BrF2NO2S/c10-8-7(11)4-3-6(9(8)12)2-1-5-13-16(14)15/h3-4,13H,1-2,5H2,(H,14,15)/p-1.
What are the key properties of 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene?
2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene has a molecular weight of 313.14 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene is sourced from PubChem (CID 70308367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).