3-(3-bromophenoxy)benzenesulfinic acid

C12H9BrO3S — CID 57445485

IUPAC3-(3-bromophenoxy)benzenesulfinic acid
SMILESO=S(O)c1cccc(Oc2cccc(Br)c2)c1
InChIInChI=1S/C12H9BrO3S/c13-9-3-1-4-10(7-9)16-11-5-2-6-12(8-11)17(14)15/h1-8H,(H,14,15)
InChIKeyDBPMBCTVSCBRDZ-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.82
Rot. Bonds3

About 3-(3-bromophenoxy)benzenesulfinic acid

3-(3-bromophenoxy)benzenesulfinic acid (PubChem CID 57445485) has the molecular formula C12H9BrO3S and a molecular weight of 313.17 g/mol. Its IUPAC name is 3-(3-bromophenoxy)benzenesulfinic acid.

Molecular Properties

Compound Name3-(3-bromophenoxy)benzenesulfinic acid
PubChem CID57445485
Molecular FormulaC12H9BrO3S
Molecular Weight313.17 g/mol
Exact Mass311.95
IUPAC Name3-(3-bromophenoxy)benzenesulfinic acid
SMILESO=S(O)c1cccc(Oc2cccc(Br)c2)c1
InChIInChI=1S/C12H9BrO3S/c13-9-3-1-4-10(7-9)16-11-5-2-6-12(8-11)17(14)15/h1-8H,(H,14,15)
InChIKeyDBPMBCTVSCBRDZ-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.82
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

4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid
CID 59847587
[3-(3-bromophenoxy)phenyl]-(3-bromophenyl)methanone
CID 22494542
bis[4-(3-bromophenoxy)phenyl]methanone
CID 22494465
2-(3-bromophenoxy)-1,3-thiazole-4-carboxylic acid
CID 117189235
4-(3-bromophenoxy)-2-chlorobenzoic acid
CID 63512624
1-bromo-3-[4-[4-(4-bromophenoxy)phenyl]sulfonylphenoxy]benzene
CID 20520967
(E)-3-[4-(3-bromophenoxy)phenyl]prop-2-enoic acid
CID 29058852
6-(3-bromophenoxy)pyridazine-3-carboxylic acid
CID 60790683
1-[4-[4-(3-bromophenoxy)phenyl]sulfonylphenoxy]-3-[4-[4-[4-[4-[4-(4-bromophenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521001
1-[3-(3-bromophenoxy)phenyl]prop-2-yn-1-ol
CID 54000800
4-(3-bromophenoxy)-2-methylbenzaldehyde
CID 62136616
1-bromo-3-methoxybenzene;1-methoxy-3-phenoxybenzene;phenol
CID 157264679

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)benzenesulfinic acid?
The IUPAC name of 3-(3-bromophenoxy)benzenesulfinic acid (CID 57445485) is 3-(3-bromophenoxy)benzenesulfinic acid.
What is the SMILES notation for 3-(3-bromophenoxy)benzenesulfinic acid?
The canonical SMILES for 3-(3-bromophenoxy)benzenesulfinic acid is O=S(O)c1cccc(Oc2cccc(Br)c2)c1.
What is the InChIKey of 3-(3-bromophenoxy)benzenesulfinic acid?
The InChIKey is DBPMBCTVSCBRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3S/c13-9-3-1-4-10(7-9)16-11-5-2-6-12(8-11)17(14)15/h1-8H,(H,14,15).
What are the key properties of 3-(3-bromophenoxy)benzenesulfinic acid?
3-(3-bromophenoxy)benzenesulfinic acid has a molecular weight of 313.17 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)benzenesulfinic acid is sourced from PubChem (CID 57445485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).