methyl 3-chloropropanoate;sulfurous acid

C4H9ClO5S — CID 174657219

IUPACmethyl 3-chloropropanoate;sulfurous acid
SMILESCOC(=O)CCCl.O=S(O)O
InChIInChI=1S/C4H7ClO2.H2O3S/c1-7-4(6)2-3-5;1-4(2)3/h2-3H2,1H3;(H2,1,2,3)
InChIKeyQQKFDFOJYIXPQY-UHFFFAOYSA-N
MW204.63 g/mol
LogP0.47
Rot. Bonds2

About methyl 3-chloropropanoate;sulfurous acid

methyl 3-chloropropanoate;sulfurous acid (PubChem CID 174657219) has the molecular formula C4H9ClO5S and a molecular weight of 204.63 g/mol. Its IUPAC name is methyl 3-chloropropanoate;sulfurous acid.

Molecular Properties

Compound Namemethyl 3-chloropropanoate;sulfurous acid
PubChem CID174657219
Molecular FormulaC4H9ClO5S
Molecular Weight204.63 g/mol
Exact Mass203.99
IUPAC Namemethyl 3-chloropropanoate;sulfurous acid
SMILESCOC(=O)CCCl.O=S(O)O
InChIInChI=1S/C4H7ClO2.H2O3S/c1-7-4(6)2-3-5;1-4(2)3/h2-3H2,1H3;(H2,1,2,3)
InChIKeyQQKFDFOJYIXPQY-UHFFFAOYSA-N
XLogP0.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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methyl 7-chloro-5-oxoheptanoate
CID 14865794
methyl 7-chloroheptanoate
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dimethyl 6,7-dioxododecanedioate
CID 71343651
methyl 4,4,6-trichlorohexanoate
CID 12778581
7-methoxy-7-oxoheptane-1-sulfinic acid
CID 57101482
dimethyl pentanedioate;hydrochloride
CID 175168861
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloropropanoate;sulfurous acid?
The IUPAC name of methyl 3-chloropropanoate;sulfurous acid (CID 174657219) is methyl 3-chloropropanoate;sulfurous acid.
What is the SMILES notation for methyl 3-chloropropanoate;sulfurous acid?
The canonical SMILES for methyl 3-chloropropanoate;sulfurous acid is COC(=O)CCCl.O=S(O)O.
What is the InChIKey of methyl 3-chloropropanoate;sulfurous acid?
The InChIKey is QQKFDFOJYIXPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2.H2O3S/c1-7-4(6)2-3-5;1-4(2)3/h2-3H2,1H3;(H2,1,2,3).
What are the key properties of methyl 3-chloropropanoate;sulfurous acid?
methyl 3-chloropropanoate;sulfurous acid has a molecular weight of 204.63 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloropropanoate;sulfurous acid is sourced from PubChem (CID 174657219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).