1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid

C8H7Br2NO6S — CID 19767388

IUPAC1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid
SMILESCC(c1c([N+](=O)[O-])cc(Br)c(O)c1Br)S(=O)(=O)O
InChIInChI=1S/C8H7Br2NO6S/c1-3(18(15,16)17)6-5(11(13)14)2-4(9)8(12)7(6)10/h2-3,12H,1H3,(H,15,16,17)
InChIKeyLPVCXVQPZDAWOO-UHFFFAOYSA-N
MW405.02 g/mol
LogP2.77
Rot. Bonds3

About 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid

1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid (PubChem CID 19767388) has the molecular formula C8H7Br2NO6S and a molecular weight of 405.02 g/mol. Its IUPAC name is 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid
PubChem CID19767388
Molecular FormulaC8H7Br2NO6S
Molecular Weight405.02 g/mol
Exact Mass402.84
IUPAC Name1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid
SMILESCC(c1c([N+](=O)[O-])cc(Br)c(O)c1Br)S(=O)(=O)O
InChIInChI=1S/C8H7Br2NO6S/c1-3(18(15,16)17)6-5(11(13)14)2-4(9)8(12)7(6)10/h2-3,12H,1H3,(H,15,16,17)
InChIKeyLPVCXVQPZDAWOO-UHFFFAOYSA-N
XLogP2.77
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.02
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol
CID 117441544
4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
CID 56945987
5-bromo-2-fluoro-3-nitrophenol
CID 131137935
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
2,4-dibromo-6-nitrobenzenesulfonamide
CID 43363665
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid?
The IUPAC name of 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid (CID 19767388) is 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid.
What is the SMILES notation for 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid?
The canonical SMILES for 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid is CC(c1c([N+](=O)[O-])cc(Br)c(O)c1Br)S(=O)(=O)O.
What is the InChIKey of 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid?
The InChIKey is LPVCXVQPZDAWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO6S/c1-3(18(15,16)17)6-5(11(13)14)2-4(9)8(12)7(6)10/h2-3,12H,1H3,(H,15,16,17).
What are the key properties of 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid?
1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid has a molecular weight of 405.02 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromo-3-hydroxy-6-nitrophenyl)ethanesulfonic acid is sourced from PubChem (CID 19767388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).