3-carboxyphenolate

C7H5O3- — CID 54675842

IUPAC3-carboxyphenolate
SMILESO=C(O)c1cccc([O-])c1
InChIInChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
InChIKeyIJFXRHURBJZNAO-UHFFFAOYSA-M
MW137.11 g/mol
LogP0.46
Rot. Bonds1

About 3-carboxyphenolate

3-carboxyphenolate (PubChem CID 54675842) has the molecular formula C7H5O3- and a molecular weight of 137.11 g/mol. Its IUPAC name is 3-carboxyphenolate.

Molecular Properties

Compound Name3-carboxyphenolate
PubChem CID54675842
Molecular FormulaC7H5O3-
Molecular Weight137.11 g/mol
Exact Mass137.02
IUPAC Name3-carboxyphenolate
SMILESO=C(O)c1cccc([O-])c1
InChIInChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
InChIKeyIJFXRHURBJZNAO-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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Related Compounds

4-Hydroxybenzoic Acid
CID 135
Benzoic Acid
CID 243
Salicylic Acid
CID 338
Protocatechuic Acid
CID 72
2,5-Dihydroxybenzoic acid
CID 3469
(2-Hydroxyphenyl)acetic acid
CID 11970
3-Phenoxybenzoic acid
CID 19539
2,3-Dihydroxybenzoic Acid
CID 19
Sodium Salicylate
CID 16760658
3-Hydroxybenzoic Acid
CID 7420
3-coumaric acid, (E)-
CID 637541
3'-Hydroxyphenylacetic acid
CID 12122

Frequently Asked Questions

What is the IUPAC name of 3-carboxyphenolate?
The IUPAC name of 3-carboxyphenolate (CID 54675842) is 3-carboxyphenolate.
What is the SMILES notation for 3-carboxyphenolate?
The canonical SMILES for 3-carboxyphenolate is O=C(O)c1cccc([O-])c1.
What is the InChIKey of 3-carboxyphenolate?
The InChIKey is IJFXRHURBJZNAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1.
What are the key properties of 3-carboxyphenolate?
3-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 3-carboxyphenolate is sourced from PubChem (CID 54675842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).