2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid

C21H13FN2O7S — CID 45141594

IUPAC2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13FN2O7S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24H,23H2,(H,27,28)(H,29,30,31)
InChIKeyOBFSYBSKXOCXQH-UHFFFAOYSA-N
MW456.41 g/mol
LogP2.87
Rot. Bonds4

About 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid

2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid (PubChem CID 45141594) has the molecular formula C21H13FN2O7S and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid
PubChem CID45141594
Molecular FormulaC21H13FN2O7S
Molecular Weight456.41 g/mol
Exact Mass456.04
IUPAC Name2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13FN2O7S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24H,23H2,(H,27,28)(H,29,30,31)
InChIKeyOBFSYBSKXOCXQH-UHFFFAOYSA-N
XLogP2.87
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 52.87
H-Bond Donors ≤ 54
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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Launch Full Analysis

Related Compounds

2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 175572470
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57353094
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237
2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid
CID 19091638
2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid
CID 145469104
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
1-amino-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid
CID 25123503

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid (CID 45141594) is 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid?
The InChIKey is OBFSYBSKXOCXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O7S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24H,23H2,(H,27,28)(H,29,30,31).
What are the key properties of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid?
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid has a molecular weight of 456.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 45141594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).