1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride

C14H7BrClNO4S — CID 3084786

IUPAC1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride
SMILESNc1c(S(=O)(=O)Cl)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H7BrClNO4S/c15-8-5-9(22(16,20)21)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2
InChIKeyQHVDMXMRCQFJNU-UHFFFAOYSA-N
MW400.64 g/mol
LogP2.73
Rot. Bonds1

About 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride

1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride (PubChem CID 3084786) has the molecular formula C14H7BrClNO4S and a molecular weight of 400.64 g/mol. Its IUPAC name is 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride.

Molecular Properties

Compound Name1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride
PubChem CID3084786
Molecular FormulaC14H7BrClNO4S
Molecular Weight400.64 g/mol
Exact Mass398.90
IUPAC Name1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride
SMILESNc1c(S(=O)(=O)Cl)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H7BrClNO4S/c15-8-5-9(22(16,20)21)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2
InChIKeyQHVDMXMRCQFJNU-UHFFFAOYSA-N
XLogP2.73
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride?
The IUPAC name of 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride (CID 3084786) is 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride.
What is the SMILES notation for 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride?
The canonical SMILES for 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride is Nc1c(S(=O)(=O)Cl)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride?
The InChIKey is QHVDMXMRCQFJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO4S/c15-8-5-9(22(16,20)21)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2.
What are the key properties of 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride?
1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride has a molecular weight of 400.64 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride is sourced from PubChem (CID 3084786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).