disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate

C18H13NNa2O7S — CID 56842894

IUPACdisodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate
SMILESO=C([O-])COc1ccc(Nc2ccc3c(O)cc(S(=O)(=O)[O-])cc3c2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H15NO7S.2Na/c20-17-9-15(27(23,24)25)8-11-7-13(3-6-16(11)17)19-12-1-4-14(5-2-12)26-10-18(21)22;;/h1-9,19-20H,10H2,(H,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKeyXHNFPIXZIJIJCL-UHFFFAOYSA-L
MW433.35 g/mol
LogP-4.67
Rot. Bonds6

About disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate

disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate (PubChem CID 56842894) has the molecular formula C18H13NNa2O7S and a molecular weight of 433.35 g/mol. Its IUPAC name is disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate.

Molecular Properties

Compound Namedisodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate
PubChem CID56842894
Molecular FormulaC18H13NNa2O7S
Molecular Weight433.35 g/mol
Exact Mass433.02
IUPAC Namedisodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate
SMILESO=C([O-])COc1ccc(Nc2ccc3c(O)cc(S(=O)(=O)[O-])cc3c2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H15NO7S.2Na/c20-17-9-15(27(23,24)25)8-11-7-13(3-6-16(11)17)19-12-1-4-14(5-2-12)26-10-18(21)22;;/h1-9,19-20H,10H2,(H,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKeyXHNFPIXZIJIJCL-UHFFFAOYSA-L
XLogP-4.67
TPSA138.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 5-4.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium 7-(ethoxycarbonylamino)-4-hydroxynaphthalene-2-sulfonate
CID 139597197
7-amino-4-hydroxynaphthalene-2-sulfonate
CID 22096616
sodium 6-(4-methylanilino)naphthalene-2-sulfonate
CID 23681042
2-[4-(tert-butylsulfamoyl)phenoxy]acetate
CID 7321312
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid
CID 22041811
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
CID 87126465
CID 87126465
2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
CID 6978471
sodium 7-(4-methylanilino)naphthalene-2-sulfonate
CID 101140046
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
lithium 2-(4-methylphenoxy)acetate
CID 19205665

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate?
The IUPAC name of disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate (CID 56842894) is disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate.
What is the SMILES notation for disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate?
The canonical SMILES for disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate is O=C([O-])COc1ccc(Nc2ccc3c(O)cc(S(=O)(=O)[O-])cc3c2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate?
The InChIKey is XHNFPIXZIJIJCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H15NO7S.2Na/c20-17-9-15(27(23,24)25)8-11-7-13(3-6-16(11)17)19-12-1-4-14(5-2-12)26-10-18(21)22;;/h1-9,19-20H,10H2,(H,21,22)(H,23,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate?
disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate has a molecular weight of 433.35 g/mol, XLogP of -4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)amino]phenoxy]acetate is sourced from PubChem (CID 56842894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).