disodium;4-carboxyphenolate;chloride

C7H5ClNa2O3 — CID 67831495

IUPACdisodium;4-carboxyphenolate;chloride
SMILESO=C(O)c1ccc([O-])cc1.[Cl-].[Na+].[Na+]
InChIInChI=1S/C7H6O3.ClH.2Na/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H,(H,9,10);1H;;/q;;2*+1/p-2
InChIKeyVBPDTQPYYABRDF-UHFFFAOYSA-L
MW218.55 g/mol
LogP-8.53
Rot. Bonds1

About disodium;4-carboxyphenolate;chloride

disodium;4-carboxyphenolate;chloride (PubChem CID 67831495) has the molecular formula C7H5ClNa2O3 and a molecular weight of 218.55 g/mol. Its IUPAC name is disodium;4-carboxyphenolate;chloride.

Molecular Properties

Compound Namedisodium;4-carboxyphenolate;chloride
PubChem CID67831495
Molecular FormulaC7H5ClNa2O3
Molecular Weight218.55 g/mol
Exact Mass217.97
IUPAC Namedisodium;4-carboxyphenolate;chloride
SMILESO=C(O)c1ccc([O-])cc1.[Cl-].[Na+].[Na+]
InChIInChI=1S/C7H6O3.ClH.2Na/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H,(H,9,10);1H;;/q;;2*+1/p-2
InChIKeyVBPDTQPYYABRDF-UHFFFAOYSA-L
XLogP-8.53
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.55
LogP ≤ 5-8.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of disodium;4-carboxyphenolate;chloride?
The IUPAC name of disodium;4-carboxyphenolate;chloride (CID 67831495) is disodium;4-carboxyphenolate;chloride.
What is the SMILES notation for disodium;4-carboxyphenolate;chloride?
The canonical SMILES for disodium;4-carboxyphenolate;chloride is O=C(O)c1ccc([O-])cc1.[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;4-carboxyphenolate;chloride?
The InChIKey is VBPDTQPYYABRDF-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H6O3.ClH.2Na/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H,(H,9,10);1H;;/q;;2*+1/p-2.
What are the key properties of disodium;4-carboxyphenolate;chloride?
disodium;4-carboxyphenolate;chloride has a molecular weight of 218.55 g/mol, XLogP of -8.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-carboxyphenolate;chloride is sourced from PubChem (CID 67831495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).