(5-bromo-2-chlorophenyl)methanesulfinic acid

C7H6BrClO2S — CID 174598846

IUPAC(5-bromo-2-chlorophenyl)methanesulfinic acid
SMILESO=S(O)Cc1cc(Br)ccc1Cl
InChIInChI=1S/C7H6BrClO2S/c8-6-1-2-7(9)5(3-6)4-12(10)11/h1-3H,4H2,(H,10,11)
InChIKeyBQLWTLMDLCRJAE-UHFFFAOYSA-N
MW269.55 g/mol
LogP2.82
Rot. Bonds2

About (5-bromo-2-chlorophenyl)methanesulfinic acid

(5-bromo-2-chlorophenyl)methanesulfinic acid (PubChem CID 174598846) has the molecular formula C7H6BrClO2S and a molecular weight of 269.55 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)methanesulfinic acid.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)methanesulfinic acid
PubChem CID174598846
Molecular FormulaC7H6BrClO2S
Molecular Weight269.55 g/mol
Exact Mass267.90
IUPAC Name(5-bromo-2-chlorophenyl)methanesulfinic acid
SMILESO=S(O)Cc1cc(Br)ccc1Cl
InChIInChI=1S/C7H6BrClO2S/c8-6-1-2-7(9)5(3-6)4-12(10)11/h1-3H,4H2,(H,10,11)
InChIKeyBQLWTLMDLCRJAE-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
CID 117471072
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764019
1-(5-bromo-2-chlorophenyl)-N-methylmethanamine;hydrochloride
CID 155822080
5-bromo-2-chlorobenzenesulfinate
CID 174612612
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986
3-[4-[(5-bromo-2-chlorophenyl)methyl]phenyl]propan-1-ol
CID 59557756
1-[(5-bromo-2-chlorophenyl)methyl]azetidine
CID 126992141
4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
CID 96531540
1-(5-bromo-2-chlorophenyl)-2-chloroethanone
CID 79018243
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 102673478
3-(5-bromo-2-chlorophenyl)-N,N-dimethylpropan-1-amine
CID 170866064

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)methanesulfinic acid?
The IUPAC name of (5-bromo-2-chlorophenyl)methanesulfinic acid (CID 174598846) is (5-bromo-2-chlorophenyl)methanesulfinic acid.
What is the SMILES notation for (5-bromo-2-chlorophenyl)methanesulfinic acid?
The canonical SMILES for (5-bromo-2-chlorophenyl)methanesulfinic acid is O=S(O)Cc1cc(Br)ccc1Cl.
What is the InChIKey of (5-bromo-2-chlorophenyl)methanesulfinic acid?
The InChIKey is BQLWTLMDLCRJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO2S/c8-6-1-2-7(9)5(3-6)4-12(10)11/h1-3H,4H2,(H,10,11).
What are the key properties of (5-bromo-2-chlorophenyl)methanesulfinic acid?
(5-bromo-2-chlorophenyl)methanesulfinic acid has a molecular weight of 269.55 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)methanesulfinic acid is sourced from PubChem (CID 174598846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).