4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride

C14H8ClFN2O6S — CID 19083408

IUPAC4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride
SMILESNc1cc(Cl)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)F)cc(N)c1C2=O
InChIInChI=1S/C14H8ClFN2O6S/c15-3-1-4(17)7-9(11(3)19)13(21)8-5(18)2-6(25(16,23)24)12(20)10(8)14(7)22/h1-2,19-20H,17-18H2
InChIKeyPECBGXMXUOACNP-UHFFFAOYSA-N
MW386.74 g/mol
LogP1.35
Rot. Bonds1

About 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride

4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride (PubChem CID 19083408) has the molecular formula C14H8ClFN2O6S and a molecular weight of 386.74 g/mol. Its IUPAC name is 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride.

Molecular Properties

Compound Name4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride
PubChem CID19083408
Molecular FormulaC14H8ClFN2O6S
Molecular Weight386.74 g/mol
Exact Mass385.98
IUPAC Name4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride
SMILESNc1cc(Cl)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)F)cc(N)c1C2=O
InChIInChI=1S/C14H8ClFN2O6S/c15-3-1-4(17)7-9(11(3)19)13(21)8-5(18)2-6(25(16,23)24)12(20)10(8)14(7)22/h1-2,19-20H,17-18H2
InChIKeyPECBGXMXUOACNP-UHFFFAOYSA-N
XLogP1.35
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.74
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride?
The IUPAC name of 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride (CID 19083408) is 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride.
What is the SMILES notation for 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride?
The canonical SMILES for 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride is Nc1cc(Cl)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)F)cc(N)c1C2=O.
What is the InChIKey of 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride?
The InChIKey is PECBGXMXUOACNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O6S/c15-3-1-4(17)7-9(11(3)19)13(21)8-5(18)2-6(25(16,23)24)12(20)10(8)14(7)22/h1-2,19-20H,17-18H2.
What are the key properties of 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride?
4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride has a molecular weight of 386.74 g/mol, XLogP of 1.35, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride is sourced from PubChem (CID 19083408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).