7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid

C18H19NO8S2 — CID 88689633

IUPAC7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid
SMILESCOc1cc(C)ccc1S(=O)(=O)O.Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C10H9NO4S.C8H10O4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15;1-6-3-4-8(13(9,10)11)7(5-6)12-2/h1-5,12H,11H2,(H,13,14,15);3-5H,1-2H3,(H,9,10,11)
InChIKeyXPTRKKGIGMLGPD-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.62
Rot. Bonds3

About 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid

7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid (PubChem CID 88689633) has the molecular formula C18H19NO8S2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid
PubChem CID88689633
Molecular FormulaC18H19NO8S2
Molecular Weight441.48 g/mol
Exact Mass441.06
IUPAC Name7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid
SMILESCOc1cc(C)ccc1S(=O)(=O)O.Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C10H9NO4S.C8H10O4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15;1-6-3-4-8(13(9,10)11)7(5-6)12-2/h1-5,12H,11H2,(H,13,14,15);3-5H,1-2H3,(H,9,10,11)
InChIKeyXPTRKKGIGMLGPD-UHFFFAOYSA-N
XLogP2.62
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid?
The IUPAC name of 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid (CID 88689633) is 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid?
The canonical SMILES for 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid is COc1cc(C)ccc1S(=O)(=O)O.Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid?
The InChIKey is XPTRKKGIGMLGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S.C8H10O4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15;1-6-3-4-8(13(9,10)11)7(5-6)12-2/h1-5,12H,11H2,(H,13,14,15);3-5H,1-2H3,(H,9,10,11).
What are the key properties of 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid?
7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid has a molecular weight of 441.48 g/mol, XLogP of 2.62, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 88689633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).