(2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate

C9H7BrClO3S- — CID 174420686

IUPAC(2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate
SMILESCc1cc(Br)c(CS(=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C9H8BrClO3S/c1-5-2-8(10)6(4-15(13)14)3-7(5)9(11)12/h2-3H,4H2,1H3,(H,13,14)/p-1
InChIKeyWWZBJSXIYOVFPV-UHFFFAOYSA-M
MW310.58 g/mol
LogP2.52
Rot. Bonds3

About (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate

(2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate (PubChem CID 174420686) has the molecular formula C9H7BrClO3S- and a molecular weight of 310.58 g/mol. Its IUPAC name is (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate.

Molecular Properties

Compound Name(2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate
PubChem CID174420686
Molecular FormulaC9H7BrClO3S-
Molecular Weight310.58 g/mol
Exact Mass308.90
IUPAC Name(2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate
SMILESCc1cc(Br)c(CS(=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C9H8BrClO3S/c1-5-2-8(10)6(4-15(13)14)3-7(5)9(11)12/h2-3H,4H2,1H3,(H,13,14)/p-1
InChIKeyWWZBJSXIYOVFPV-UHFFFAOYSA-M
XLogP2.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-chloro-2-methylbenzoyl chloride
CID 171032784
[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate
CID 174328166
(2-carbonochloridoylphenyl)methanesulfinate
CID 175248926
4-bromo-5-methoxy-2-methylbenzoyl chloride
CID 171004599
(4-carbamoyl-2-methylphenyl)methanesulfinate
CID 70670718
5-bromo-4-methoxy-2-methylbenzoyl chloride
CID 156551908
5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171009025
(3-bromo-2-methylphenyl)methanesulfinate
CID 174525982
5-chloro-2,4-dimethylbenzoyl chloride
CID 82633624
4-bromo-2-chloro-5-methylbenzoyl chloride
CID 168975431
2-bromo-4-fluoro-5-methylbenzoyl chloride
CID 171033249
4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10801350

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate?
The IUPAC name of (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate (CID 174420686) is (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate.
What is the SMILES notation for (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate?
The canonical SMILES for (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate is Cc1cc(Br)c(CS(=O)[O-])cc1C(=O)Cl.
What is the InChIKey of (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate?
The InChIKey is WWZBJSXIYOVFPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8BrClO3S/c1-5-2-8(10)6(4-15(13)14)3-7(5)9(11)12/h2-3H,4H2,1H3,(H,13,14)/p-1.
What are the key properties of (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate?
(2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate has a molecular weight of 310.58 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate is sourced from PubChem (CID 174420686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).