4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate

C10H11BrClO3S- — CID 174654832

IUPAC4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate
SMILESCC(CCOc1ccc(Br)cc1Cl)S(=O)[O-]
InChIInChI=1S/C10H12BrClO3S/c1-7(16(13)14)4-5-15-10-3-2-8(11)6-9(10)12/h2-3,6-7H,4-5H2,1H3,(H,13,14)/p-1
InChIKeyDQHMSFVEYWTKRI-UHFFFAOYSA-M
MW326.62 g/mol
LogP3.14
Rot. Bonds5

About 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate

4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate (PubChem CID 174654832) has the molecular formula C10H11BrClO3S- and a molecular weight of 326.62 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate
PubChem CID174654832
Molecular FormulaC10H11BrClO3S-
Molecular Weight326.62 g/mol
Exact Mass324.93
IUPAC Name4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate
SMILESCC(CCOc1ccc(Br)cc1Cl)S(=O)[O-]
InChIInChI=1S/C10H12BrClO3S/c1-7(16(13)14)4-5-15-10-3-2-8(11)6-9(10)12/h2-3,6-7H,4-5H2,1H3,(H,13,14)/p-1
InChIKeyDQHMSFVEYWTKRI-UHFFFAOYSA-M
XLogP3.14
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
(2S)-1-(4-bromo-2-chlorophenoxy)propan-2-ol
CID 106933022
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-propan-2-ylazanium
CID 2297262
(2R)-1-[2-(4-bromo-2-chlorophenoxy)ethylamino]propan-2-ol
CID 7375680
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62599602
2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium
CID 2299633
2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl-[(2S)-butan-2-yl]azanium
CID 2181884

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate (CID 174654832) is 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate is CC(CCOc1ccc(Br)cc1Cl)S(=O)[O-].
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate?
The InChIKey is DQHMSFVEYWTKRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12BrClO3S/c1-7(16(13)14)4-5-15-10-3-2-8(11)6-9(10)12/h2-3,6-7H,4-5H2,1H3,(H,13,14)/p-1.
What are the key properties of 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate?
4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate has a molecular weight of 326.62 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)butane-2-sulfinate is sourced from PubChem (CID 174654832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).