methyl 4-bromobenzenesulfinate

C7H7BrO2S — CID 11064369

IUPACmethyl 4-bromobenzenesulfinate
SMILESCOS(=O)c1ccc(Br)cc1
InChIInChI=1S/C7H7BrO2S/c1-10-11(9)7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKeyQFWNQAYWEZGIKI-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.12
Rot. Bonds2

About methyl 4-bromobenzenesulfinate

methyl 4-bromobenzenesulfinate (PubChem CID 11064369) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is methyl 4-bromobenzenesulfinate.

Molecular Properties

Compound Namemethyl 4-bromobenzenesulfinate
PubChem CID11064369
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Namemethyl 4-bromobenzenesulfinate
SMILESCOS(=O)c1ccc(Br)cc1
InChIInChI=1S/C7H7BrO2S/c1-10-11(9)7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKeyQFWNQAYWEZGIKI-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromobenzenesulfinate?
The IUPAC name of methyl 4-bromobenzenesulfinate (CID 11064369) is methyl 4-bromobenzenesulfinate.
What is the SMILES notation for methyl 4-bromobenzenesulfinate?
The canonical SMILES for methyl 4-bromobenzenesulfinate is COS(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-bromobenzenesulfinate?
The InChIKey is QFWNQAYWEZGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-10-11(9)7-4-2-6(8)3-5-7/h2-5H,1H3.
What are the key properties of methyl 4-bromobenzenesulfinate?
methyl 4-bromobenzenesulfinate has a molecular weight of 235.10 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromobenzenesulfinate is sourced from PubChem (CID 11064369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).