3-naphthalen-2-yloxysulfonylcarbonylphthalic acid

C19H12O8S — CID 87222893

IUPAC3-naphthalen-2-yloxysulfonylcarbonylphthalic acid
SMILESO=C(O)c1cccc(C(=O)S(=O)(=O)Oc2ccc3ccccc3c2)c1C(=O)O
InChIInChI=1S/C19H12O8S/c20-17(21)14-6-3-7-15(16(14)18(22)23)19(24)28(25,26)27-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H,20,21)(H,22,23)
InChIKeyVRTKMHCSLGDBTM-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.79
Rot. Bonds5

About 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid

3-naphthalen-2-yloxysulfonylcarbonylphthalic acid (PubChem CID 87222893) has the molecular formula C19H12O8S and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid.

Molecular Properties

Compound Name3-naphthalen-2-yloxysulfonylcarbonylphthalic acid
PubChem CID87222893
Molecular FormulaC19H12O8S
Molecular Weight400.36 g/mol
Exact Mass400.03
IUPAC Name3-naphthalen-2-yloxysulfonylcarbonylphthalic acid
SMILESO=C(O)c1cccc(C(=O)S(=O)(=O)Oc2ccc3ccccc3c2)c1C(=O)O
InChIInChI=1S/C19H12O8S/c20-17(21)14-6-3-7-15(16(14)18(22)23)19(24)28(25,26)27-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H,20,21)(H,22,23)
InChIKeyVRTKMHCSLGDBTM-UHFFFAOYSA-N
XLogP2.79
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 161382372
3-naphthalen-2-ylsulfanylphthalic acid
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CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
naphthalene;phthalic acid
CID 158069637
2-naphthalen-2-yloxypyridine-3-carboxylic acid
CID 16784651
2-bromo-4-naphthalen-2-yloxybenzoic acid
CID 107282443
3-(2-sulfophenyl)phthalic acid
CID 18004376
3-naphthalen-2-yloxybenzoic acid
CID 10587676
3-(2-oxo-2-phenylacetyl)phthalic acid
CID 23508695
benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid?
The IUPAC name of 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid (CID 87222893) is 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid.
What is the SMILES notation for 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid?
The canonical SMILES for 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid is O=C(O)c1cccc(C(=O)S(=O)(=O)Oc2ccc3ccccc3c2)c1C(=O)O.
What is the InChIKey of 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid?
The InChIKey is VRTKMHCSLGDBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O8S/c20-17(21)14-6-3-7-15(16(14)18(22)23)19(24)28(25,26)27-13-9-8-11-4-1-2-5-12(11)10-13/h1-10H,(H,20,21)(H,22,23).
What are the key properties of 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid?
3-naphthalen-2-yloxysulfonylcarbonylphthalic acid has a molecular weight of 400.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yloxysulfonylcarbonylphthalic acid is sourced from PubChem (CID 87222893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).