[3-(2-bromoethyl)phenyl]methanesulfinic acid

C9H11BrO2S — CID 174526773

IUPAC[3-(2-bromoethyl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1cccc(CCBr)c1
InChIInChI=1S/C9H11BrO2S/c10-5-4-8-2-1-3-9(6-8)7-13(11)12/h1-3,6H,4-5,7H2,(H,11,12)
InChIKeyNAQVFNXCBSRNRP-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.35
Rot. Bonds4

About [3-(2-bromoethyl)phenyl]methanesulfinic acid

[3-(2-bromoethyl)phenyl]methanesulfinic acid (PubChem CID 174526773) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is [3-(2-bromoethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-(2-bromoethyl)phenyl]methanesulfinic acid
PubChem CID174526773
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name[3-(2-bromoethyl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1cccc(CCBr)c1
InChIInChI=1S/C9H11BrO2S/c10-5-4-8-2-1-3-9(6-8)7-13(11)12/h1-3,6H,4-5,7H2,(H,11,12)
InChIKeyNAQVFNXCBSRNRP-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-bromoethyl)phenyl]ethanol
CID 58168543
[3-(2-bromoethyl)phenyl]methanol
CID 86049063
(3-aminophenyl)methanesulfinic acid
CID 19043009
[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid
CID 174767314
(3-phenylphenyl)methanesulfinic acid
CID 174376482
3-(2-bromoethyl)benzenesulfinate
CID 174843762
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
2-[3-(2-bromoethyl)phenyl]ethyl acetate
CID 174492765
1,3-bis(3-bromopropyl)benzene;ethane
CID 155596477
5-(2-bromoethyl)-2-chlorobenzamide
CID 57248047
[3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid
CID 174709475
(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)phenyl]methanesulfinic acid?
The IUPAC name of [3-(2-bromoethyl)phenyl]methanesulfinic acid (CID 174526773) is [3-(2-bromoethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [3-(2-bromoethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [3-(2-bromoethyl)phenyl]methanesulfinic acid is O=S(O)Cc1cccc(CCBr)c1.
What is the InChIKey of [3-(2-bromoethyl)phenyl]methanesulfinic acid?
The InChIKey is NAQVFNXCBSRNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c10-5-4-8-2-1-3-9(6-8)7-13(11)12/h1-3,6H,4-5,7H2,(H,11,12).
What are the key properties of [3-(2-bromoethyl)phenyl]methanesulfinic acid?
[3-(2-bromoethyl)phenyl]methanesulfinic acid has a molecular weight of 263.16 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174526773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).