[5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate

C9H9BrFO2S- — CID 174613261

IUPAC[5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate
SMILESO=S([O-])Cc1cc(CCBr)ccc1F
InChIInChI=1S/C9H10BrFO2S/c10-4-3-7-1-2-9(11)8(5-7)6-14(12)13/h1-2,5H,3-4,6H2,(H,12,13)/p-1
InChIKeyAVQPLEFVMPNJBJ-UHFFFAOYSA-M
MW280.14 g/mol
LogP2.14
Rot. Bonds4

About [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate

[5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate (PubChem CID 174613261) has the molecular formula C9H9BrFO2S- and a molecular weight of 280.14 g/mol. Its IUPAC name is [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate.

Molecular Properties

Compound Name[5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate
PubChem CID174613261
Molecular FormulaC9H9BrFO2S-
Molecular Weight280.14 g/mol
Exact Mass278.95
IUPAC Name[5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate
SMILESO=S([O-])Cc1cc(CCBr)ccc1F
InChIInChI=1S/C9H10BrFO2S/c10-4-3-7-1-2-9(11)8(5-7)6-14(12)13/h1-2,5H,3-4,6H2,(H,12,13)/p-1
InChIKeyAVQPLEFVMPNJBJ-UHFFFAOYSA-M
XLogP2.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-5-(hydroxymethyl)phenyl]methanesulfinate
CID 174834928
(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
3-(2-bromoethyl)benzenesulfinate
CID 174843762
4-(2-bromoethyl)-2-fluoro-1-propylbenzene
CID 19988249
(3,4,5-trifluorophenyl)methanesulfinate
CID 69481341
2,4-diethyl-1-fluorobenzene;ethane
CID 143588111
4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
CID 174530184
2-[3-(aminomethyl)-4-fluorophenyl]ethanamine
CID 55255604
[3-(2-bromoethyl)phenyl]methanesulfinic acid
CID 174526773
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915
N-[4-(2-bromoethyl)phenyl]-2-(3,4-difluorophenyl)acetamide
CID 114310266
[4-(bromomethyl)-3-chlorophenyl]methanesulfinate
CID 174800176

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate?
The IUPAC name of [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate (CID 174613261) is [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate.
What is the SMILES notation for [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate?
The canonical SMILES for [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate is O=S([O-])Cc1cc(CCBr)ccc1F.
What is the InChIKey of [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate?
The InChIKey is AVQPLEFVMPNJBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10BrFO2S/c10-4-3-7-1-2-9(11)8(5-7)6-14(12)13/h1-2,5H,3-4,6H2,(H,12,13)/p-1.
What are the key properties of [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate?
[5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate has a molecular weight of 280.14 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate is sourced from PubChem (CID 174613261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).