benzoate

C7H5O2- — CID 242

IUPACbenzoate
SMILESO=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-M
MW121.11 g/mol
LogP0.05
Rot. Bonds1

About benzoate

benzoate (PubChem CID 242) has the molecular formula C7H5O2- and a molecular weight of 121.11 g/mol. Its IUPAC name is benzoate.

Molecular Properties

Compound Namebenzoate
PubChem CID242
Molecular FormulaC7H5O2-
Molecular Weight121.11 g/mol
Exact Mass121.03
IUPAC Namebenzoate
SMILESO=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-M
XLogP0.05
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.11
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzoic Acid
CID 243
Benzyl Benzoate
CID 2345
Benzoyl Peroxide
CID 7187
Phthalic Acid
CID 1017
Sodium Benzoate
CID 517055
Methyl Benzoate
CID 7150
Terephthalic Acid
CID 7489
Thimerosal
CID 16684434
Dimethyl terephthalate
CID 8441
Isophthalic Acid
CID 8496
Butyl Benzoate
CID 8698
P-Toluic Acid
CID 7470

Frequently Asked Questions

What is the IUPAC name of benzoate?
The IUPAC name of benzoate (CID 242) is benzoate.
What is the SMILES notation for benzoate?
The canonical SMILES for benzoate is O=C([O-])c1ccccc1.
What is the InChIKey of benzoate?
The InChIKey is WPYMKLBDIGXBTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1.
What are the key properties of benzoate?
benzoate has a molecular weight of 121.11 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoate is sourced from PubChem (CID 242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).