4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid

C17H13NO9S2 — CID 102295742

IUPAC4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1ccccc1O
InChIInChI=1S/C17H13NO9S2/c19-14-4-2-1-3-12(14)17(21)18-13-7-10(28(22,23)24)5-9-6-11(29(25,26)27)8-15(20)16(9)13/h1-8,19-20H,(H,18,21)(H,22,23,24)(H,25,26,27)
InChIKeyBYRJNDUMOYTLRT-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.00
Rot. Bonds4

About 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid

4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid (PubChem CID 102295742) has the molecular formula C17H13NO9S2 and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
PubChem CID102295742
Molecular FormulaC17H13NO9S2
Molecular Weight439.42 g/mol
Exact Mass439.00
IUPAC Name4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1ccccc1O
InChIInChI=1S/C17H13NO9S2/c19-14-4-2-1-3-12(14)17(21)18-13-7-10(28(22,23)24)5-9-6-11(29(25,26)27)8-15(20)16(9)13/h1-8,19-20H,(H,18,21)(H,22,23,24)(H,25,26,27)
InChIKeyBYRJNDUMOYTLRT-UHFFFAOYSA-N
XLogP2.00
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248693
4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248690
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
CID 23335900
5-(carbamoylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 18965669
CID 173449567
CID 173449567
5-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57187345
Chromotropic acid sodium salt
CID 88518702
4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 170524161
4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid
CID 154147612
5-[(3-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348123
5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20578281

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid (CID 102295742) is 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid is O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)c1ccccc1O.
What is the InChIKey of 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid?
The InChIKey is BYRJNDUMOYTLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO9S2/c19-14-4-2-1-3-12(14)17(21)18-13-7-10(28(22,23)24)5-9-6-11(29(25,26)27)8-15(20)16(9)13/h1-8,19-20H,(H,18,21)(H,22,23,24)(H,25,26,27).
What are the key properties of 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid?
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid has a molecular weight of 439.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 102295742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).