2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene

C9H9BrClFNO2S- — CID 90046621

IUPAC2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene
SMILESO=S([O-])NCCCc1ccc(F)c(Br)c1Cl
InChIInChI=1S/C9H10BrClFNO2S/c10-8-7(12)4-3-6(9(8)11)2-1-5-13-16(14)15/h3-4,13H,1-2,5H2,(H,14,15)/p-1
InChIKeyIREXWCKHNDBPRY-UHFFFAOYSA-M
MW329.60 g/mol
LogP2.56
Rot. Bonds5

About 2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene

2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene (PubChem CID 90046621) has the molecular formula C9H9BrClFNO2S- and a molecular weight of 329.60 g/mol. Its IUPAC name is 2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene.

Molecular Properties

Compound Name2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene
PubChem CID90046621
Molecular FormulaC9H9BrClFNO2S-
Molecular Weight329.60 g/mol
Exact Mass327.92
IUPAC Name2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene
SMILESO=S([O-])NCCCc1ccc(F)c(Br)c1Cl
InChIInChI=1S/C9H10BrClFNO2S/c10-8-7(12)4-3-6(9(8)11)2-1-5-13-16(14)15/h3-4,13H,1-2,5H2,(H,14,15)/p-1
InChIKeyIREXWCKHNDBPRY-UHFFFAOYSA-M
XLogP2.56
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 52.56
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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Related Compounds

2-Bromo-1,3-difluoro-4-[3-(sulfinatoamino)propyl]benzene
CID 70308367
1-Bromo-2-fluoro-3-[1-fluoro-3-(sulfinatoamino)propyl]benzene
CID 117645751
(S)-N-[(1R)-1-(3-bromo-2-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 178562759
N-[(1R)-1-(3-bromo-2-chloro-5-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 178563322
1-(3-Bromophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
CID 55095683
1-(3-Bromophenyl)-3-(2-chloro-6-fluorophenyl)propan-2-amine
CID 61495821
1-(3-Bromo-4-fluorophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 61782658
1-(5-Bromo-2-fluorophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 62605060
2-[(3-Bromophenyl)methyl]-3-(2-chloro-4-fluorophenyl)propan-1-amine
CID 63496164
2-[(3-Bromo-4-fluorophenyl)methyl]-3-(2-chlorophenyl)propan-1-amine
CID 63496890
2-[(3-Bromophenyl)methyl]-3-(2-chloro-6-fluorophenyl)propan-1-amine
CID 63497420
2-[(5-Bromo-2-fluorophenyl)methyl]-3-(2-chlorophenyl)propan-1-amine
CID 63497951

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene?
The IUPAC name of 2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene (CID 90046621) is 2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene.
What is the SMILES notation for 2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene?
The canonical SMILES for 2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene is O=S([O-])NCCCc1ccc(F)c(Br)c1Cl.
What is the InChIKey of 2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene?
The InChIKey is IREXWCKHNDBPRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10BrClFNO2S/c10-8-7(12)4-3-6(9(8)11)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-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene?
2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene has a molecular weight of 329.60 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-1-fluoro-4-[3-(sulfinatoamino)propyl]benzene is sourced from PubChem (CID 90046621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).