carbonofluoridoyl 4-methylbenzoate

C9H7FO3 — CID 143461298

IUPACcarbonofluoridoyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(=O)F)cc1
InChIInChI=1S/C9H7FO3/c1-6-2-4-7(5-3-6)8(11)13-9(10)12/h2-5H,1H3
InChIKeyCXMQCUKLXZICEU-UHFFFAOYSA-N
MW182.15 g/mol
LogP2.24
Rot. Bonds1

About carbonofluoridoyl 4-methylbenzoate

carbonofluoridoyl 4-methylbenzoate (PubChem CID 143461298) has the molecular formula C9H7FO3 and a molecular weight of 182.15 g/mol. Its IUPAC name is carbonofluoridoyl 4-methylbenzoate.

Molecular Properties

Compound Namecarbonofluoridoyl 4-methylbenzoate
PubChem CID143461298
Molecular FormulaC9H7FO3
Molecular Weight182.15 g/mol
Exact Mass182.04
IUPAC Namecarbonofluoridoyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(=O)F)cc1
InChIInChI=1S/C9H7FO3/c1-6-2-4-7(5-3-6)8(11)13-9(10)12/h2-5H,1H3
InChIKeyCXMQCUKLXZICEU-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate
CID 135270665
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076
1-(4-methylbenzoyl)oxyethenylphosphonic acid
CID 141115940
[(E)-1-fluoro-2-(4-methylphenyl)ethenyl] benzoate
CID 135004942
carboxy 4-methylbenzenecarboperoxoate
CID 18373615
ethane;ethyl 4-methylbenzoate
CID 142095143
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010

Frequently Asked Questions

What is the IUPAC name of carbonofluoridoyl 4-methylbenzoate?
The IUPAC name of carbonofluoridoyl 4-methylbenzoate (CID 143461298) is carbonofluoridoyl 4-methylbenzoate.
What is the SMILES notation for carbonofluoridoyl 4-methylbenzoate?
The canonical SMILES for carbonofluoridoyl 4-methylbenzoate is Cc1ccc(C(=O)OC(=O)F)cc1.
What is the InChIKey of carbonofluoridoyl 4-methylbenzoate?
The InChIKey is CXMQCUKLXZICEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3/c1-6-2-4-7(5-3-6)8(11)13-9(10)12/h2-5H,1H3.
What are the key properties of carbonofluoridoyl 4-methylbenzoate?
carbonofluoridoyl 4-methylbenzoate has a molecular weight of 182.15 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonofluoridoyl 4-methylbenzoate is sourced from PubChem (CID 143461298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).