3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid

C18H12O7S — CID 155518145

IUPAC3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid
SMILESO=C(Oc1cc2c(S(=O)(=O)O)cccc2cc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H12O7S/c19-17(20)14-9-12-7-4-8-16(26(22,23)24)13(12)10-15(14)25-18(21)11-5-2-1-3-6-11/h1-10H,(H,19,20)(H,22,23,24)
InChIKeyYWJJRBOUYZIYNB-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.00
Rot. Bonds4

About 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid

3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid (PubChem CID 155518145) has the molecular formula C18H12O7S and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid
PubChem CID155518145
Molecular FormulaC18H12O7S
Molecular Weight372.35 g/mol
Exact Mass372.03
IUPAC Name3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid
SMILESO=C(Oc1cc2c(S(=O)(=O)O)cccc2cc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H12O7S/c19-17(20)14-9-12-7-4-8-16(26(22,23)24)13(12)10-15(14)25-18(21)11-5-2-1-3-6-11/h1-10H,(H,19,20)(H,22,23,24)
InChIKeyYWJJRBOUYZIYNB-UHFFFAOYSA-N
XLogP3.00
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid?
The IUPAC name of 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid (CID 155518145) is 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid?
The canonical SMILES for 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid is O=C(Oc1cc2c(S(=O)(=O)O)cccc2cc1C(=O)O)c1ccccc1.
What is the InChIKey of 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid?
The InChIKey is YWJJRBOUYZIYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O7S/c19-17(20)14-9-12-7-4-8-16(26(22,23)24)13(12)10-15(14)25-18(21)11-5-2-1-3-6-11/h1-10H,(H,19,20)(H,22,23,24).
What are the key properties of 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid?
3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid has a molecular weight of 372.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-5-sulfonaphthalene-2-carboxylic acid is sourced from PubChem (CID 155518145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).