(2-bromo-4-methoxyphenyl)methanesulfinic acid

C8H9BrO3S — CID 174497645

IUPAC(2-bromo-4-methoxyphenyl)methanesulfinic acid
SMILESCOc1ccc(CS(=O)O)c(Br)c1
InChIInChI=1S/C8H9BrO3S/c1-12-7-3-2-6(5-13(10)11)8(9)4-7/h2-4H,5H2,1H3,(H,10,11)
InChIKeyZYTKCFOJCUKEEG-UHFFFAOYSA-N
MW265.13 g/mol
LogP2.18
Rot. Bonds3

About (2-bromo-4-methoxyphenyl)methanesulfinic acid

(2-bromo-4-methoxyphenyl)methanesulfinic acid (PubChem CID 174497645) has the molecular formula C8H9BrO3S and a molecular weight of 265.13 g/mol. Its IUPAC name is (2-bromo-4-methoxyphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(2-bromo-4-methoxyphenyl)methanesulfinic acid
PubChem CID174497645
Molecular FormulaC8H9BrO3S
Molecular Weight265.13 g/mol
Exact Mass263.95
IUPAC Name(2-bromo-4-methoxyphenyl)methanesulfinic acid
SMILESCOc1ccc(CS(=O)O)c(Br)c1
InChIInChI=1S/C8H9BrO3S/c1-12-7-3-2-6(5-13(10)11)8(9)4-7/h2-4H,5H2,1H3,(H,10,11)
InChIKeyZYTKCFOJCUKEEG-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
2-(2-bromo-4-methoxyphenyl)ethanethioamide
CID 83321838
2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207
[2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid
CID 90999352
2-(2,4-dimethoxyphenyl)ethanesulfinic acid
CID 68550384
2-bromo-4-methoxy-1-(2-methylpropyl)benzene
CID 59138230
2-bromo-1-(2-chloroethyl)-4-methoxybenzene
CID 130534302
3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline
CID 61303008
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
2-bromo-1-[5-(2-bromo-4-methoxyphenyl)-2,4-dimethylpentyl]-4-methoxybenzene
CID 21039854
3-(2-bromo-4-methoxyphenyl)propan-1-amine
CID 82622371
N-[2-(2-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 166424763

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methoxyphenyl)methanesulfinic acid?
The IUPAC name of (2-bromo-4-methoxyphenyl)methanesulfinic acid (CID 174497645) is (2-bromo-4-methoxyphenyl)methanesulfinic acid.
What is the SMILES notation for (2-bromo-4-methoxyphenyl)methanesulfinic acid?
The canonical SMILES for (2-bromo-4-methoxyphenyl)methanesulfinic acid is COc1ccc(CS(=O)O)c(Br)c1.
What is the InChIKey of (2-bromo-4-methoxyphenyl)methanesulfinic acid?
The InChIKey is ZYTKCFOJCUKEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3S/c1-12-7-3-2-6(5-13(10)11)8(9)4-7/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of (2-bromo-4-methoxyphenyl)methanesulfinic acid?
(2-bromo-4-methoxyphenyl)methanesulfinic acid has a molecular weight of 265.13 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methoxyphenyl)methanesulfinic acid is sourced from PubChem (CID 174497645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).