methyl 4-(carbonochloridoyloxymethyl)benzoate

C10H9ClO4 — CID 54328192

IUPACmethyl 4-(carbonochloridoyloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C10H9ClO4/c1-14-9(12)8-4-2-7(3-5-8)6-15-10(11)13/h2-5H,6H2,1H3
InChIKeySWLLWWVYACKVGF-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.35
Rot. Bonds3

About methyl 4-(carbonochloridoyloxymethyl)benzoate

methyl 4-(carbonochloridoyloxymethyl)benzoate (PubChem CID 54328192) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is methyl 4-(carbonochloridoyloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(carbonochloridoyloxymethyl)benzoate
PubChem CID54328192
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Namemethyl 4-(carbonochloridoyloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C10H9ClO4/c1-14-9(12)8-4-2-7(3-5-8)6-15-10(11)13/h2-5H,6H2,1H3
InChIKeySWLLWWVYACKVGF-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
CID 86760570
(4-benzoylphenyl)methyl carbonochloridate
CID 10912734
(4-methoxycarbonylphenyl)methyl 5-sulfamoylfuran-2-carboxylate
CID 46426101
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
(4-methoxycarbonylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2488136
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968

Frequently Asked Questions

What is the IUPAC name of methyl 4-(carbonochloridoyloxymethyl)benzoate?
The IUPAC name of methyl 4-(carbonochloridoyloxymethyl)benzoate (CID 54328192) is methyl 4-(carbonochloridoyloxymethyl)benzoate.
What is the SMILES notation for methyl 4-(carbonochloridoyloxymethyl)benzoate?
The canonical SMILES for methyl 4-(carbonochloridoyloxymethyl)benzoate is COC(=O)c1ccc(COC(=O)Cl)cc1.
What is the InChIKey of methyl 4-(carbonochloridoyloxymethyl)benzoate?
The InChIKey is SWLLWWVYACKVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-14-9(12)8-4-2-7(3-5-8)6-15-10(11)13/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(carbonochloridoyloxymethyl)benzoate?
methyl 4-(carbonochloridoyloxymethyl)benzoate has a molecular weight of 228.63 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(carbonochloridoyloxymethyl)benzoate is sourced from PubChem (CID 54328192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).