4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride

C14H7ClO5S — CID 625497

IUPAC4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride
SMILESO=C1c2ccccc2C(=O)c2c(S(=O)(=O)Cl)ccc(O)c21
InChIInChI=1S/C14H7ClO5S/c15-21(19,20)10-6-5-9(16)11-12(10)14(18)8-4-2-1-3-7(8)13(11)17/h1-6,16H
InChIKeyGSZVNOWLEWMLOS-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.10
Rot. Bonds1

About 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride

4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride (PubChem CID 625497) has the molecular formula C14H7ClO5S and a molecular weight of 322.72 g/mol. Its IUPAC name is 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride
PubChem CID625497
Molecular FormulaC14H7ClO5S
Molecular Weight322.72 g/mol
Exact Mass321.97
IUPAC Name4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride
SMILESO=C1c2ccccc2C(=O)c2c(S(=O)(=O)Cl)ccc(O)c21
InChIInChI=1S/C14H7ClO5S/c15-21(19,20)10-6-5-9(16)11-12(10)14(18)8-4-2-1-3-7(8)13(11)17/h1-6,16H
InChIKeyGSZVNOWLEWMLOS-UHFFFAOYSA-N
XLogP2.10
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxyanthraquinone
CID 8512
Anthrarufin
CID 8328
Lll-12
CID 46911017
Rufianic acid
CID 8960
2-anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-, monosodium salt
CID 23667353
4-(Fluorosulfonyl)-1-hydroxy-2-naphthalenecarboxylic acid
CID 70046
3-Hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
CID 5048592
Sodium 3-hydroxy-9,10-dioxoanthracene-2-sulfonate
CID 23663361
1,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2,6-anthracenedisulfonic acid
CID 412447
4-Aminosulphonyl-1-hydroxy-2-naphthoic acid
CID 97423
Anthraquinone, 1-hydroxy-4-(mercaptophenyl)-
CID 85540
Sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate
CID 23696251

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride?
The IUPAC name of 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride (CID 625497) is 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride.
What is the SMILES notation for 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride?
The canonical SMILES for 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride is O=C1c2ccccc2C(=O)c2c(S(=O)(=O)Cl)ccc(O)c21.
What is the InChIKey of 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride?
The InChIKey is GSZVNOWLEWMLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClO5S/c15-21(19,20)10-6-5-9(16)11-12(10)14(18)8-4-2-1-3-7(8)13(11)17/h1-6,16H.
What are the key properties of 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride?
4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride has a molecular weight of 322.72 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-9,10-dioxoanthracene-1-sulfonyl chloride is sourced from PubChem (CID 625497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).