3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid

C13H12O6S — CID 44562640

IUPAC3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C13H12O6S/c14-10-7-11(20(18,19)6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7,14,17H,5-6H2,(H,15,16)
InChIKeyAEEJSZCMSYRVSK-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.50
Rot. Bonds4

About 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid

3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid (PubChem CID 44562640) has the molecular formula C13H12O6S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid
PubChem CID44562640
Molecular FormulaC13H12O6S
Molecular Weight296.30 g/mol
Exact Mass296.04
IUPAC Name3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C13H12O6S/c14-10-7-11(20(18,19)6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7,14,17H,5-6H2,(H,15,16)
InChIKeyAEEJSZCMSYRVSK-UHFFFAOYSA-N
XLogP1.50
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid?
The IUPAC name of 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid (CID 44562640) is 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid?
The canonical SMILES for 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid?
The InChIKey is AEEJSZCMSYRVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S/c14-10-7-11(20(18,19)6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7,14,17H,5-6H2,(H,15,16).
What are the key properties of 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid?
3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dihydroxynaphthalen-2-yl)sulfonylpropanoic acid is sourced from PubChem (CID 44562640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).