Salicylate

C7H5O3- — CID 54675850

IUPAC2-carboxyphenolate
SMILESC1=CC=C(C(=C1)C(=O)O)[O-]
InChIInChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
InChIKeyYGSDEFSMJLZEOE-UHFFFAOYSA-M
MW137.11 g/mol
LogP2.40
Rot. Bonds1

About Salicylate

Salicylate (PubChem CID 54675850) has the molecular formula C7H5O3- and a molecular weight of 137.11 g/mol. Its IUPAC name is 2-carboxyphenolate.

Molecular Properties

Compound NameSalicylate
PubChem CID54675850
Molecular FormulaC7H5O3-
Molecular Weight137.11 g/mol
Exact Mass137.02
IUPAC Name2-carboxyphenolate
SMILESC1=CC=C(C(=C1)C(=O)O)[O-]
InChIInChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
InChIKeyYGSDEFSMJLZEOE-UHFFFAOYSA-M
XLogP2.40
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity133

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.11
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Hydroxybenzoic Acid
CID 135
Salicylic Acid
CID 338
Methyl Salicylate
CID 4133
Aspirin
CID 2244
2,5-Dihydroxybenzoic acid
CID 3469
2,3-Dihydroxybenzoic Acid
CID 19
Salicylaldehyde
CID 6998
Benzyl Salicylate
CID 8363
Sodium Salicylate
CID 16760658
3-Hydroxybenzoic Acid
CID 7420
2,4,6-Trihydroxybenzoic acid
CID 66520
3-Methylsalicylic Acid
CID 6738

Frequently Asked Questions

What is the IUPAC name of Salicylate?
The IUPAC name of Salicylate (CID 54675850) is 2-carboxyphenolate.
What is the SMILES notation for Salicylate?
The canonical SMILES for Salicylate is C1=CC=C(C(=C1)C(=O)O)[O-].
What is the InChIKey of Salicylate?
The InChIKey is YGSDEFSMJLZEOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1.
What are the key properties of Salicylate?
Salicylate has a molecular weight of 137.11 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Salicylate is sourced from PubChem (CID 54675850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).