7-chloro-9,10-dioxoanthracene-2-sulfonic acid

C14H7ClO5S — CID 23463689

IUPAC7-chloro-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccc(Cl)cc2C(=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C14H7ClO5S/c15-7-1-3-9-11(5-7)14(17)12-6-8(21(18,19)20)2-4-10(12)13(9)16/h1-6H,(H,18,19,20)
InChIKeyOGRBYISXNOKPNM-UHFFFAOYSA-N
MW322.73 g/mol
LogP2.36
Rot. Bonds1

About 7-chloro-9,10-dioxoanthracene-2-sulfonic acid

7-chloro-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 23463689) has the molecular formula C14H7ClO5S and a molecular weight of 322.73 g/mol. Its IUPAC name is 7-chloro-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name7-chloro-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID23463689
Molecular FormulaC14H7ClO5S
Molecular Weight322.73 g/mol
Exact Mass321.97
IUPAC Name7-chloro-9,10-dioxoanthracene-2-sulfonic acid
SMILESO=C1c2ccc(Cl)cc2C(=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C14H7ClO5S/c15-7-1-3-9-11(5-7)14(17)12-6-8(21(18,19)20)2-4-10(12)13(9)16/h1-6H,(H,18,19,20)
InChIKeyOGRBYISXNOKPNM-UHFFFAOYSA-N
XLogP2.36
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
3,6-dichlorophenanthrene-9,10-dione
CID 15371518
CID 172733861
CID 172733861
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518
4-[(7-chloro-9,10-dioxoanthracen-2-yl)sulfonylamino]-N-hydroxybenzamide
CID 11561582
8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 3090905
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365
10-oxo-9H-anthracene-2,6-disulfonic acid
CID 169091723
1,4-dioxonaphthalene-2,6-disulfonic acid
CID 138620633
9,10-dioxoanthracene-2,7-disulfonate
CID 3731589

Frequently Asked Questions

What is the IUPAC name of 7-chloro-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 7-chloro-9,10-dioxoanthracene-2-sulfonic acid (CID 23463689) is 7-chloro-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 7-chloro-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 7-chloro-9,10-dioxoanthracene-2-sulfonic acid is O=C1c2ccc(Cl)cc2C(=O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 7-chloro-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is OGRBYISXNOKPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClO5S/c15-7-1-3-9-11(5-7)14(17)12-6-8(21(18,19)20)2-4-10(12)13(9)16/h1-6H,(H,18,19,20).
What are the key properties of 7-chloro-9,10-dioxoanthracene-2-sulfonic acid?
7-chloro-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 322.73 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 23463689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).