4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid

C17H15NO7S2 — CID 88759239

IUPAC4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
SMILESCc1cc(Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)ccc1S(=O)(=O)O
InChIInChI=1S/C17H15NO7S2/c1-10-6-12(4-5-17(10)27(23,24)25)18-13-3-2-11-7-14(26(20,21)22)9-16(19)15(11)8-13/h2-9,18-19H,1H3,(H,20,21,22)(H,23,24,25)
InChIKeyRZVJKHWTCPTKFU-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.09
Rot. Bonds4

About 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid

4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid (PubChem CID 88759239) has the molecular formula C17H15NO7S2 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
PubChem CID88759239
Molecular FormulaC17H15NO7S2
Molecular Weight409.44 g/mol
Exact Mass409.03
IUPAC Name4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
SMILESCc1cc(Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)ccc1S(=O)(=O)O
InChIInChI=1S/C17H15NO7S2/c1-10-6-12(4-5-17(10)27(23,24)25)18-13-3-2-11-7-14(26(20,21)22)9-16(19)15(11)8-13/h2-9,18-19H,1H3,(H,20,21,22)(H,23,24,25)
InChIKeyRZVJKHWTCPTKFU-UHFFFAOYSA-N
XLogP3.09
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.09
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

4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
CID 23367264
6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
CID 174450871
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988
4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid
CID 142136529
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57134662
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 88729795
4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
CID 20727148
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
CID 23524189
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid (CID 88759239) is 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid is Cc1cc(Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)ccc1S(=O)(=O)O.
What is the InChIKey of 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid?
The InChIKey is RZVJKHWTCPTKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7S2/c1-10-6-12(4-5-17(10)27(23,24)25)18-13-3-2-11-7-14(26(20,21)22)9-16(19)15(11)8-13/h2-9,18-19H,1H3,(H,20,21,22)(H,23,24,25).
What are the key properties of 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid?
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid has a molecular weight of 409.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 88759239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).