sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid

C14H8FNNaO8S2+ — CID 71496331

IUPACsodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(F)c2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O.[Na+]
InChIInChI=1S/C14H8FNO8S2.Na/c15-8-4-9(26(22,23)24)12(16)11-10(8)14(18)7-3-5(25(19,20)21)1-2-6(7)13(11)17;/h1-4H,16H2,(H,19,20,21)(H,22,23,24);/q;+1
InChIKeyZYGMEWVJNAZNKS-UHFFFAOYSA-N
MW424.34 g/mol
LogP-2.32
Rot. Bonds2

About sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid

sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid (PubChem CID 71496331) has the molecular formula C14H8FNNaO8S2+ and a molecular weight of 424.34 g/mol. Its IUPAC name is sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid.

Molecular Properties

Compound Namesodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
PubChem CID71496331
Molecular FormulaC14H8FNNaO8S2+
Molecular Weight424.34 g/mol
Exact Mass423.96
IUPAC Namesodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(F)c2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O.[Na+]
InChIInChI=1S/C14H8FNO8S2.Na/c15-8-4-9(26(22,23)24)12(16)11-10(8)14(18)7-3-5(25(19,20)21)1-2-6(7)13(11)17;/h1-4H,16H2,(H,19,20,21)(H,22,23,24);/q;+1
InChIKeyZYGMEWVJNAZNKS-UHFFFAOYSA-N
XLogP-2.32
TPSA168.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 5-2.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
CID 53422342
1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
CID 19926837
5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid
CID 154267605
1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
CID 88774409
1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463683
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365
1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 20541096
1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid
CID 54435964
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate
CID 44784328
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179

Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid?
The IUPAC name of sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid (CID 71496331) is sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid.
What is the SMILES notation for sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid?
The canonical SMILES for sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid is Nc1c(S(=O)(=O)O)cc(F)c2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid?
The InChIKey is ZYGMEWVJNAZNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO8S2.Na/c15-8-4-9(26(22,23)24)12(16)11-10(8)14(18)7-3-5(25(19,20)21)1-2-6(7)13(11)17;/h1-4H,16H2,(H,19,20,21)(H,22,23,24);/q;+1.
What are the key properties of sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid?
sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid has a molecular weight of 424.34 g/mol, XLogP of -2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid is sourced from PubChem (CID 71496331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).