4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid

C18H17NO8S2 — CID 142136529

IUPAC4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2cc(Nc3cc(S(=O)(=O)CCO)ccc3O)ccc2c1
InChIInChI=1S/C18H17NO8S2/c20-5-6-28(23,24)13-3-4-17(21)16(9-13)19-12-2-1-11-7-14(29(25,26)27)10-18(22)15(11)8-12/h1-4,7-10,19-22H,5-6H2,(H,25,26,27)
InChIKeyPFJHESPGIWAPGN-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.01
Rot. Bonds6

About 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid

4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid (PubChem CID 142136529) has the molecular formula C18H17NO8S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid
PubChem CID142136529
Molecular FormulaC18H17NO8S2
Molecular Weight439.47 g/mol
Exact Mass439.04
IUPAC Name4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2cc(Nc3cc(S(=O)(=O)CCO)ccc3O)ccc2c1
InChIInChI=1S/C18H17NO8S2/c20-5-6-28(23,24)13-3-4-17(21)16(9-13)19-12-2-1-11-7-14(29(25,26)27)10-18(22)15(11)8-12/h1-4,7-10,19-22H,5-6H2,(H,25,26,27)
InChIKeyPFJHESPGIWAPGN-UHFFFAOYSA-N
XLogP2.01
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
CID 174450871
2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
CID 23532447
4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
CID 23367264
7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 19868161
6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 18431383
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 11719055
4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136835097
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid (CID 142136529) is 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(O)c2cc(Nc3cc(S(=O)(=O)CCO)ccc3O)ccc2c1.
What is the InChIKey of 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid?
The InChIKey is PFJHESPGIWAPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8S2/c20-5-6-28(23,24)13-3-4-17(21)16(9-13)19-12-2-1-11-7-14(29(25,26)27)10-18(22)15(11)8-12/h1-4,7-10,19-22H,5-6H2,(H,25,26,27).
What are the key properties of 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid?
4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid has a molecular weight of 439.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 142136529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).