1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid

C8H7Br2NO4S — CID 66789486

IUPAC1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
SMILESO=[N+]([O-])c1ccc(CC(Br)(Br)S(=O)O)cc1
InChIInChI=1S/C8H7Br2NO4S/c9-8(10,16(14)15)5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H,14,15)
InChIKeyRXNJIPKYCDGRMV-UHFFFAOYSA-N
MW373.02 g/mol
LogP2.80
Rot. Bonds4

About 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid

1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid (PubChem CID 66789486) has the molecular formula C8H7Br2NO4S and a molecular weight of 373.02 g/mol. Its IUPAC name is 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid.

Molecular Properties

Compound Name1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
PubChem CID66789486
Molecular FormulaC8H7Br2NO4S
Molecular Weight373.02 g/mol
Exact Mass370.85
IUPAC Name1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
SMILESO=[N+]([O-])c1ccc(CC(Br)(Br)S(=O)O)cc1
InChIInChI=1S/C8H7Br2NO4S/c9-8(10,16(14)15)5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H,14,15)
InChIKeyRXNJIPKYCDGRMV-UHFFFAOYSA-N
XLogP2.80
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.02
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[(sulfinoamino)methyl]benzene
CID 56997161
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
CID 121221221
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
dideuterio-(4-nitrophenyl)methanol
CID 10241023
potassium 2-(4-nitrophenyl)acetate
CID 15261201
CID 59711141
CID 59711141
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
hydron;2-(4-nitrophenyl)ethanol
CID 131851380

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid?
The IUPAC name of 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid (CID 66789486) is 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid.
What is the SMILES notation for 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid?
The canonical SMILES for 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid is O=[N+]([O-])c1ccc(CC(Br)(Br)S(=O)O)cc1.
What is the InChIKey of 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid?
The InChIKey is RXNJIPKYCDGRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO4S/c9-8(10,16(14)15)5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H,14,15).
What are the key properties of 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid?
1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid has a molecular weight of 373.02 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid is sourced from PubChem (CID 66789486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).