2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid

C21H16O6S — CID 175565769

IUPAC2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid
SMILESO=C(O)c1c(O)ccc2ccccc12.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C11H8O3.C10H8O3S/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-6,12H,(H,13,14);1-7H,(H,11,12,13)
InChIKeyBFTNRYNSBCITHU-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.33
Rot. Bonds2

About 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid

2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid (PubChem CID 175565769) has the molecular formula C21H16O6S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid
PubChem CID175565769
Molecular FormulaC21H16O6S
Molecular Weight396.42 g/mol
Exact Mass396.07
IUPAC Name2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid
SMILESO=C(O)c1c(O)ccc2ccccc12.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C11H8O3.C10H8O3S/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-6,12H,(H,13,14);1-7H,(H,11,12,13)
InChIKeyBFTNRYNSBCITHU-UHFFFAOYSA-N
XLogP4.33
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid?
The IUPAC name of 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid (CID 175565769) is 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid?
The canonical SMILES for 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid is O=C(O)c1c(O)ccc2ccccc12.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid?
The InChIKey is BFTNRYNSBCITHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3.C10H8O3S/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-6,12H,(H,13,14);1-7H,(H,11,12,13).
What are the key properties of 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid?
2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid has a molecular weight of 396.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxynaphthalene-1-carboxylic acid;naphthalene-1-sulfonic acid is sourced from PubChem (CID 175565769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).