8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid

C19H16O6S — CID 89239519

IUPAC8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid
SMILESCOC(=O)c1ccc(COc2cccc3cccc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C19H16O6S/c1-24-19(20)15-10-8-13(9-11-15)12-25-16-6-2-4-14-5-3-7-17(18(14)16)26(21,22)23/h2-11H,12H2,1H3,(H,21,22,23)
InChIKeyZGCQLHFFMVOZMH-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.45
Rot. Bonds5

About 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid

8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid (PubChem CID 89239519) has the molecular formula C19H16O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid
PubChem CID89239519
Molecular FormulaC19H16O6S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Name8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid
SMILESCOC(=O)c1ccc(COc2cccc3cccc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C19H16O6S/c1-24-19(20)15-10-8-13(9-11-15)12-25-16-6-2-4-14-5-3-7-17(18(14)16)26(21,22)23/h2-11H,12H2,1H3,(H,21,22,23)
InChIKeyZGCQLHFFMVOZMH-UHFFFAOYSA-N
XLogP3.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
methyl 4-[(6-chloro-2-pyridinyl)oxymethyl]benzoate
CID 156540912
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 4-[[2-[(methoxycarbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2590045
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301
methyl 4-[[2-[(carbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2165957
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
methyl 3-bromo-8-phenylmethoxynaphthalene-1-carboxylate
CID 172528451
methyl 4-[[2-(benzylcarbamoyl)phenoxy]methyl]benzoate
CID 7981645

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid (CID 89239519) is 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid is COC(=O)c1ccc(COc2cccc3cccc(S(=O)(=O)O)c23)cc1.
What is the InChIKey of 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid?
The InChIKey is ZGCQLHFFMVOZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6S/c1-24-19(20)15-10-8-13(9-11-15)12-25-16-6-2-4-14-5-3-7-17(18(14)16)26(21,22)23/h2-11H,12H2,1H3,(H,21,22,23).
What are the key properties of 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid?
8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid has a molecular weight of 372.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxycarbonylphenyl)methoxy]naphthalene-1-sulfonic acid is sourced from PubChem (CID 89239519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).