3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid

C18H21NO7S2 — CID 142851571

IUPAC3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid
SMILESCO.Cc1cc2ccccc2cc1S(=O)(=O)O.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H10O3S.C6H7NO3S.CH4O/c1-8-6-9-4-2-3-5-10(9)7-11(8)15(12,13)14;7-5-2-1-3-6(4-5)11(8,9)10;1-2/h2-7H,1H3,(H,12,13,14);1-4H,7H2,(H,8,9,10);2H,1H3
InChIKeyDRRGSERAXCEWEM-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.52
Rot. Bonds2

About 3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid

3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid (PubChem CID 142851571) has the molecular formula C18H21NO7S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid
PubChem CID142851571
Molecular FormulaC18H21NO7S2
Molecular Weight427.50 g/mol
Exact Mass427.08
IUPAC Name3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid
SMILESCO.Cc1cc2ccccc2cc1S(=O)(=O)O.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C11H10O3S.C6H7NO3S.CH4O/c1-8-6-9-4-2-3-5-10(9)7-11(8)15(12,13)14;7-5-2-1-3-6(4-5)11(8,9)10;1-2/h2-7H,1H3,(H,12,13,14);1-4H,7H2,(H,8,9,10);2H,1H3
InChIKeyDRRGSERAXCEWEM-UHFFFAOYSA-N
XLogP2.52
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid?
The IUPAC name of 3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid (CID 142851571) is 3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid?
The canonical SMILES for 3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid is CO.Cc1cc2ccccc2cc1S(=O)(=O)O.Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid?
The InChIKey is DRRGSERAXCEWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S.C6H7NO3S.CH4O/c1-8-6-9-4-2-3-5-10(9)7-11(8)15(12,13)14;7-5-2-1-3-6(4-5)11(8,9)10;1-2/h2-7H,1H3,(H,12,13,14);1-4H,7H2,(H,8,9,10);2H,1H3.
What are the key properties of 3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid?
3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid has a molecular weight of 427.50 g/mol, XLogP of 2.52, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 142851571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).