4-carboxyphenolate

C7H5O3- — CID 54675830

IUPAC4-carboxyphenolate
SMILESO=C(O)c1ccc([O-])cc1
InChIInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
InChIKeyFJKROLUGYXJWQN-UHFFFAOYSA-M
MW137.11 g/mol
LogP0.46
Rot. Bonds1

About 4-carboxyphenolate

4-carboxyphenolate (PubChem CID 54675830) has the molecular formula C7H5O3- and a molecular weight of 137.11 g/mol. Its IUPAC name is 4-carboxyphenolate.

Molecular Properties

Compound Name4-carboxyphenolate
PubChem CID54675830
Molecular FormulaC7H5O3-
Molecular Weight137.11 g/mol
Exact Mass137.02
IUPAC Name4-carboxyphenolate
SMILESO=C(O)c1ccc([O-])cc1
InChIInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
InChIKeyFJKROLUGYXJWQN-UHFFFAOYSA-M
XLogP0.46
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.11
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-carboxyphenolate?
The IUPAC name of 4-carboxyphenolate (CID 54675830) is 4-carboxyphenolate.
What is the SMILES notation for 4-carboxyphenolate?
The canonical SMILES for 4-carboxyphenolate is O=C(O)c1ccc([O-])cc1.
What is the InChIKey of 4-carboxyphenolate?
The InChIKey is FJKROLUGYXJWQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1.
What are the key properties of 4-carboxyphenolate?
4-carboxyphenolate has a molecular weight of 137.11 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyphenolate is sourced from PubChem (CID 54675830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).