4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid

C21H14O3S2 — CID 156822104

IUPAC4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(SSc2ccc(O)c3ccccc23)c2ccccc12
InChIInChI=1S/C21H14O3S2/c22-18-10-12-20(16-8-4-2-6-14(16)18)26-25-19-11-9-17(21(23)24)13-5-1-3-7-15(13)19/h1-12,22H,(H,23,24)
InChIKeyPRQVXJPSDVKAPI-UHFFFAOYSA-N
MW378.47 g/mol
LogP6.20
Rot. Bonds4

About 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid

4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid (PubChem CID 156822104) has the molecular formula C21H14O3S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid
PubChem CID156822104
Molecular FormulaC21H14O3S2
Molecular Weight378.47 g/mol
Exact Mass378.04
IUPAC Name4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(SSc2ccc(O)c3ccccc23)c2ccccc12
InChIInChI=1S/C21H14O3S2/c22-18-10-12-20(16-8-4-2-6-14(16)18)26-25-19-11-9-17(21(23)24)13-5-1-3-7-15(13)19/h1-12,22H,(H,23,24)
InChIKeyPRQVXJPSDVKAPI-UHFFFAOYSA-N
XLogP6.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
2-(4-hydroxynaphthalen-1-yl)-2-oxoacetic acid
CID 24973228
sodium;hydride;(4-hydroxynaphthalen-1-yl)sulfanylformic acid
CID 174459898
1-(4-hydroxynaphthalen-1-yl)-2-methylpropan-1-one
CID 81252338
4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid
CID 114088674
2-(4-hydroxynaphthalen-1-yl)-2-oxoacetaldehyde
CID 174414961
2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid
CID 112595969
4-carboxynaphthalen-1-olate
CID 54707408
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
2-hydroxybenzoic acid;praseodymium
CID 87786006
1-(4-hydroxynaphthalen-1-yl)ethanone;methoxymethane
CID 174734462
1-(4-hydroxynaphthalen-1-yl)prop-2-en-1-one
CID 154150476

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid (CID 156822104) is 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(SSc2ccc(O)c3ccccc23)c2ccccc12.
What is the InChIKey of 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid?
The InChIKey is PRQVXJPSDVKAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O3S2/c22-18-10-12-20(16-8-4-2-6-14(16)18)26-25-19-11-9-17(21(23)24)13-5-1-3-7-15(13)19/h1-12,22H,(H,23,24).
What are the key properties of 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid?
4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxynaphthalen-1-yl)disulfanyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 156822104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).