1-(4-bromophenyl)ethanesulfinate

C8H8BrO2S- — CID 135341216

IUPAC1-(4-bromophenyl)ethanesulfinate
SMILESCC(c1ccc(Br)cc1)S(=O)[O-]
InChIInChI=1S/C8H9BrO2S/c1-6(12(10)11)7-2-4-8(9)5-3-7/h2-6H,1H3,(H,10,11)/p-1
InChIKeyZGQCQCWTNKVPOJ-UHFFFAOYSA-M
MW248.12 g/mol
LogP2.39
Rot. Bonds2

About 1-(4-bromophenyl)ethanesulfinate

1-(4-bromophenyl)ethanesulfinate (PubChem CID 135341216) has the molecular formula C8H8BrO2S- and a molecular weight of 248.12 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethanesulfinate.

Molecular Properties

Compound Name1-(4-bromophenyl)ethanesulfinate
PubChem CID135341216
Molecular FormulaC8H8BrO2S-
Molecular Weight248.12 g/mol
Exact Mass246.94
IUPAC Name1-(4-bromophenyl)ethanesulfinate
SMILESCC(c1ccc(Br)cc1)S(=O)[O-]
InChIInChI=1S/C8H9BrO2S/c1-6(12(10)11)7-2-4-8(9)5-3-7/h2-6H,1H3,(H,10,11)/p-1
InChIKeyZGQCQCWTNKVPOJ-UHFFFAOYSA-M
XLogP2.39
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene
CID 16720872
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86732639
(2R)-2-(4-bromophenyl)propanal
CID 39243198
1,4-dibromobenzene;oxostibane
CID 173366156
(4-bromophenyl)-tris(4-propan-2-ylphenyl)-λ4-sulfane
CID 139406486
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
(1S)-1-(4-bromophenyl)ethanamine;hydrochloride
CID 53484870
sodium 4-bromobenzenesulfinate
CID 42622221
1-bromo-4-(1-chloro-2-methylpropyl)benzene
CID 63428554
1-bromo-4-[(1S)-1-methoxyethyl]benzene
CID 51534481
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
1-bromo-4-(1-isocyanatoethyl)benzene
CID 610983

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethanesulfinate?
The IUPAC name of 1-(4-bromophenyl)ethanesulfinate (CID 135341216) is 1-(4-bromophenyl)ethanesulfinate.
What is the SMILES notation for 1-(4-bromophenyl)ethanesulfinate?
The canonical SMILES for 1-(4-bromophenyl)ethanesulfinate is CC(c1ccc(Br)cc1)S(=O)[O-].
What is the InChIKey of 1-(4-bromophenyl)ethanesulfinate?
The InChIKey is ZGQCQCWTNKVPOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9BrO2S/c1-6(12(10)11)7-2-4-8(9)5-3-7/h2-6H,1H3,(H,10,11)/p-1.
What are the key properties of 1-(4-bromophenyl)ethanesulfinate?
1-(4-bromophenyl)ethanesulfinate has a molecular weight of 248.12 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethanesulfinate is sourced from PubChem (CID 135341216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).