[4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate

C10H11Br2O2S- — CID 174751669

IUPAC[4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate
SMILESCC(Br)Cc1cc(Br)ccc1CS(=O)[O-]
InChIInChI=1S/C10H12Br2O2S/c1-7(11)4-9-5-10(12)3-2-8(9)6-15(13)14/h2-3,5,7H,4,6H2,1H3,(H,13,14)/p-1
InChIKeyMHNFAZXRHJXIIG-UHFFFAOYSA-M
MW355.07 g/mol
LogP3.15
Rot. Bonds4

About [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate

[4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate (PubChem CID 174751669) has the molecular formula C10H11Br2O2S- and a molecular weight of 355.07 g/mol. Its IUPAC name is [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate
PubChem CID174751669
Molecular FormulaC10H11Br2O2S-
Molecular Weight355.07 g/mol
Exact Mass352.89
IUPAC Name[4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate
SMILESCC(Br)Cc1cc(Br)ccc1CS(=O)[O-]
InChIInChI=1S/C10H12Br2O2S/c1-7(11)4-9-5-10(12)3-2-8(9)6-15(13)14/h2-3,5,7H,4,6H2,1H3,(H,13,14)/p-1
InChIKeyMHNFAZXRHJXIIG-UHFFFAOYSA-M
XLogP3.15
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.07
LogP ≤ 53.15
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

[4-bromo-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174373945
1-bromo-4-(2-bromopropyl)benzene
CID 63017795
1,2,3-tribromo-4-(2-bromopropyl)benzene
CID 22164503
4-bromo-2-(2-oxopropyl)benzenesulfinate
CID 174843062
(3-bromo-2-methylphenyl)methanesulfinate
CID 174525982
3-[(4-bromo-2-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195009
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
[4-(bromomethyl)-3-chlorophenyl]methanesulfinate
CID 174800176
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764019
1-(2,5-dibromophenyl)propan-2-amine
CID 84739331
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate?
The IUPAC name of [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate (CID 174751669) is [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate.
What is the SMILES notation for [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate?
The canonical SMILES for [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate is CC(Br)Cc1cc(Br)ccc1CS(=O)[O-].
What is the InChIKey of [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate?
The InChIKey is MHNFAZXRHJXIIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12Br2O2S/c1-7(11)4-9-5-10(12)3-2-8(9)6-15(13)14/h2-3,5,7H,4,6H2,1H3,(H,13,14)/p-1.
What are the key properties of [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate?
[4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate has a molecular weight of 355.07 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate is sourced from PubChem (CID 174751669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).