4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride

C20H12FNO5S — CID 177394884

IUPAC4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride
SMILESNc1c(-c2ccc(S(=O)(=O)F)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12FNO5S/c21-28(26,27)11-7-5-10(6-8-11)14-9-15(23)16-17(18(14)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2
InChIKeyLQLXCALHPYXHHD-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.08
Rot. Bonds2

About 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride

4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride (PubChem CID 177394884) has the molecular formula C20H12FNO5S and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride
PubChem CID177394884
Molecular FormulaC20H12FNO5S
Molecular Weight397.38 g/mol
Exact Mass397.04
IUPAC Name4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride
SMILESNc1c(-c2ccc(S(=O)(=O)F)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12FNO5S/c21-28(26,27)11-7-5-10(6-8-11)14-9-15(23)16-17(18(14)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2
InChIKeyLQLXCALHPYXHHD-UHFFFAOYSA-N
XLogP3.08
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride?
The IUPAC name of 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride (CID 177394884) is 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride is Nc1c(-c2ccc(S(=O)(=O)F)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride?
The InChIKey is LQLXCALHPYXHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FNO5S/c21-28(26,27)11-7-5-10(6-8-11)14-9-15(23)16-17(18(14)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2.
What are the key properties of 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride?
4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride has a molecular weight of 397.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonyl fluoride is sourced from PubChem (CID 177394884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).