4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid

C16H13NO7S2 — CID 139603980

IUPAC4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2cccc3c(O)cc(S(=O)(=O)O)cc23)cc1
InChIInChI=1S/C16H13NO7S2/c18-16-9-12(26(22,23)24)8-14-13(16)2-1-3-15(14)17-10-4-6-11(7-5-10)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
InChIKeyHXTHYLDMZOXKQQ-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.78
Rot. Bonds4

About 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid

4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid (PubChem CID 139603980) has the molecular formula C16H13NO7S2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
PubChem CID139603980
Molecular FormulaC16H13NO7S2
Molecular Weight395.41 g/mol
Exact Mass395.01
IUPAC Name4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2cccc3c(O)cc(S(=O)(=O)O)cc23)cc1
InChIInChI=1S/C16H13NO7S2/c18-16-9-12(26(22,23)24)8-14-13(16)2-1-3-15(14)17-10-4-6-11(7-5-10)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
InChIKeyHXTHYLDMZOXKQQ-UHFFFAOYSA-N
XLogP2.78
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 154373484
5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642
7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136785066
4-(2-methylanilino)benzenesulfonic acid
CID 53426443
8-formyl-4-hydroxynaphthalene-2-sulfonic acid
CID 163232979
4-hydroxy-8-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57124552
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 139768544
CID 87126465
CID 87126465
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
4,9-dihydroxyanthracene-2-sulfonic acid
CID 141399647

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid (CID 139603980) is 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc(Nc2cccc3c(O)cc(S(=O)(=O)O)cc23)cc1.
What is the InChIKey of 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid?
The InChIKey is HXTHYLDMZOXKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7S2/c18-16-9-12(26(22,23)24)8-14-13(16)2-1-3-15(14)17-10-4-6-11(7-5-10)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24).
What are the key properties of 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid?
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid has a molecular weight of 395.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 139603980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).