[4-(bromomethyl)-3-chlorophenyl]methanesulfinate

C8H7BrClO2S- — CID 174800176

IUPAC[4-(bromomethyl)-3-chlorophenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(CBr)c(Cl)c1
InChIInChI=1S/C8H8BrClO2S/c9-4-7-2-1-6(3-8(7)10)5-13(11)12/h1-3H,4-5H2,(H,11,12)/p-1
InChIKeyKBWMFBAGOQUCCH-UHFFFAOYSA-M
MW282.57 g/mol
LogP2.61
Rot. Bonds3

About [4-(bromomethyl)-3-chlorophenyl]methanesulfinate

[4-(bromomethyl)-3-chlorophenyl]methanesulfinate (PubChem CID 174800176) has the molecular formula C8H7BrClO2S- and a molecular weight of 282.57 g/mol. Its IUPAC name is [4-(bromomethyl)-3-chlorophenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(bromomethyl)-3-chlorophenyl]methanesulfinate
PubChem CID174800176
Molecular FormulaC8H7BrClO2S-
Molecular Weight282.57 g/mol
Exact Mass280.90
IUPAC Name[4-(bromomethyl)-3-chlorophenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(CBr)c(Cl)c1
InChIInChI=1S/C8H8BrClO2S/c9-4-7-2-1-6(3-8(7)10)5-13(11)12/h1-3H,4-5H2,(H,11,12)/p-1
InChIKeyKBWMFBAGOQUCCH-UHFFFAOYSA-M
XLogP2.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.57
LogP ≤ 52.61
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

(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
(3-chloro-4-methylphenyl)methanesulfinate
CID 23171950
(2-chloro-4-hydroxyphenyl)methanesulfinate
CID 174533594
[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate
CID 155023750
1-[4-(bromomethyl)-3-chlorophenyl]ethanol
CID 54433741
(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
(4-sulfanylphenyl)methanesulfinate
CID 174470893
4-(bromomethyl)-1,2-dichlorobenzene;zinc
CID 67230004
[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
CID 102670629
[5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate
CID 174613261
(2,4-dichloro-3-cyanophenyl)methanesulfinate
CID 174793494
(4-chlorophenyl) 4-(bromomethyl)-3-chlorobenzenesulfonate
CID 135283922

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-3-chlorophenyl]methanesulfinate?
The IUPAC name of [4-(bromomethyl)-3-chlorophenyl]methanesulfinate (CID 174800176) is [4-(bromomethyl)-3-chlorophenyl]methanesulfinate.
What is the SMILES notation for [4-(bromomethyl)-3-chlorophenyl]methanesulfinate?
The canonical SMILES for [4-(bromomethyl)-3-chlorophenyl]methanesulfinate is O=S([O-])Cc1ccc(CBr)c(Cl)c1.
What is the InChIKey of [4-(bromomethyl)-3-chlorophenyl]methanesulfinate?
The InChIKey is KBWMFBAGOQUCCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8BrClO2S/c9-4-7-2-1-6(3-8(7)10)5-13(11)12/h1-3H,4-5H2,(H,11,12)/p-1.
What are the key properties of [4-(bromomethyl)-3-chlorophenyl]methanesulfinate?
[4-(bromomethyl)-3-chlorophenyl]methanesulfinate has a molecular weight of 282.57 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-3-chlorophenyl]methanesulfinate is sourced from PubChem (CID 174800176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).