1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid

C8H7Br2FO2S — CID 66788900

IUPAC1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid
SMILESO=S(O)C(Br)(Br)Cc1ccc(F)cc1
InChIInChI=1S/C8H7Br2FO2S/c9-8(10,14(12)13)5-6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,13)
InChIKeyNMDJIOLHZBWSQG-UHFFFAOYSA-N
MW346.02 g/mol
LogP3.03
Rot. Bonds3

About 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid

1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid (PubChem CID 66788900) has the molecular formula C8H7Br2FO2S and a molecular weight of 346.02 g/mol. Its IUPAC name is 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid.

Molecular Properties

Compound Name1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid
PubChem CID66788900
Molecular FormulaC8H7Br2FO2S
Molecular Weight346.02 g/mol
Exact Mass343.85
IUPAC Name1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid
SMILESO=S(O)C(Br)(Br)Cc1ccc(F)cc1
InChIInChI=1S/C8H7Br2FO2S/c9-8(10,14(12)13)5-6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,13)
InChIKeyNMDJIOLHZBWSQG-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.02
LogP ≤ 53.03
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

(3-Fluorophenyl)methanesulfonic acid
CID 44116882
1,1,2,2-Tetrafluoro-2-phenylethanesulfonic acid
CID 23082479
Trifluorostyrene sulfonic acid
CID 54178926
(1S)-1-(2-fluorophenyl)ethanesulfonic acid
CID 134962097
(1S)-1-(4-fluorophenyl)ethanesulfonic acid
CID 134962390
1-(4-Fluorophenyl)prop-2-ene-1-sulfonic acid
CID 134967420
1-(3-Fluorophenyl)prop-2-ene-1-sulfonic acid
CID 134967430
(1S)-1-(3-fluorophenyl)ethanesulfonic acid
CID 134968288
(Z)-1-bromo-2-phenylethenesulfonyl fluoride
CID 154718317
2-(4-Fluorophenyl)ethanesulfonic acid
CID 18756083
(2-Fluorophenyl)methanesulfonic acid
CID 19049830
Difluoro-(2-fluorophenyl)methanesulfonic acid
CID 20154080

Frequently Asked Questions

What is the IUPAC name of 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid?
The IUPAC name of 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid (CID 66788900) is 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid.
What is the SMILES notation for 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid?
The canonical SMILES for 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid is O=S(O)C(Br)(Br)Cc1ccc(F)cc1.
What is the InChIKey of 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid?
The InChIKey is NMDJIOLHZBWSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2FO2S/c9-8(10,14(12)13)5-6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,13).
What are the key properties of 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid?
1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid has a molecular weight of 346.02 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid is sourced from PubChem (CID 66788900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).