4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid

C11H11NO7S2 — CID 163932111

IUPAC4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(CS(=O)(=O)O)cc(O)c12
InChIInChI=1S/C11H11NO7S2/c12-9-4-8(21(17,18)19)3-7-1-6(5-20(14,15)16)2-10(13)11(7)9/h1-4,13H,5,12H2,(H,14,15,16)(H,17,18,19)
InChIKeyRJOHAWRHWIBUPV-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.76
Rot. Bonds3

About 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid

4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid (PubChem CID 163932111) has the molecular formula C11H11NO7S2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid
PubChem CID163932111
Molecular FormulaC11H11NO7S2
Molecular Weight333.34 g/mol
Exact Mass333.00
IUPAC Name4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(CS(=O)(=O)O)cc(O)c12
InChIInChI=1S/C11H11NO7S2/c12-9-4-8(21(17,18)19)3-7-1-6(5-20(14,15)16)2-10(13)11(7)9/h1-4,13H,5,12H2,(H,14,15,16)(H,17,18,19)
InChIKeyRJOHAWRHWIBUPV-UHFFFAOYSA-N
XLogP0.76
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.76
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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Related Compounds

5-amino-4-hydroxy-7-sulfanylnaphthalene-2-sulfonic acid
CID 143211913
Chromotropic acid sodium salt
CID 88518702
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline
CID 88815283
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline
CID 88802837
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
disodium;4-amino-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102059922
7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid
CID 56973887
4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 158624379
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
4-amino-5-hydroxy-6-[(2-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136951636

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid (CID 163932111) is 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid is Nc1cc(S(=O)(=O)O)cc2cc(CS(=O)(=O)O)cc(O)c12.
What is the InChIKey of 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid?
The InChIKey is RJOHAWRHWIBUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO7S2/c12-9-4-8(21(17,18)19)3-7-1-6(5-20(14,15)16)2-10(13)11(7)9/h1-4,13H,5,12H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid?
4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid has a molecular weight of 333.34 g/mol, XLogP of 0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 163932111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).