2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid

C13H11BrO3S — CID 118689823

IUPAC2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid
SMILESCOc1cccc(-c2ccccc2S(=O)O)c1Br
InChIInChI=1S/C13H11BrO3S/c1-17-11-7-4-6-10(13(11)14)9-5-2-3-8-12(9)18(15)16/h2-8H,1H3,(H,15,16)
InChIKeyLOZCOFPHQRVULY-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.71
Rot. Bonds3

About 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid

2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid (PubChem CID 118689823) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid.

Molecular Properties

Compound Name2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid
PubChem CID118689823
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid
SMILESCOc1cccc(-c2ccccc2S(=O)O)c1Br
InChIInChI=1S/C13H11BrO3S/c1-17-11-7-4-6-10(13(11)14)9-5-2-3-8-12(9)18(15)16/h2-8H,1H3,(H,15,16)
InChIKeyLOZCOFPHQRVULY-UHFFFAOYSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.71
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-methoxybenzenesulfinic acid;zinc
CID 175016195
5-methoxynaphthalene-1-sulfinic acid
CID 21331486
2,6-dimethoxybenzenesulfinic acid
CID 12746143
2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene
CID 51042386
benzene-1,2-disulfinic acid
CID 19813698
lithium N-(2-methoxy-6-sulfinophenyl)ethanimidate
CID 101304038
1,2-dibromo-3-methoxybenzene
CID 11958056
2-methoxy-3-methylbenzenesulfinic acid
CID 147294826
potassium 2-methoxybenzenesulfinate
CID 70117508
(2R)-2-amino-2-(2-bromo-3-methoxyphenyl)acetic acid
CID 131039451
(2-bromo-3-methoxyphenyl)methanol
CID 54103130
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid?
The IUPAC name of 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid (CID 118689823) is 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid.
What is the SMILES notation for 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid?
The canonical SMILES for 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid is COc1cccc(-c2ccccc2S(=O)O)c1Br.
What is the InChIKey of 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid?
The InChIKey is LOZCOFPHQRVULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c1-17-11-7-4-6-10(13(11)14)9-5-2-3-8-12(9)18(15)16/h2-8H,1H3,(H,15,16).
What are the key properties of 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid?
2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid has a molecular weight of 327.20 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-methoxyphenyl)benzenesulfinic acid is sourced from PubChem (CID 118689823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).