CID 87729944

C14H8K2O8S2 — CID 87729944

IUPAC—
SMILESO=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O.[K].[K]
InChIInChI=1S/C14H8O8S2.2K/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;
InChIKeyOCCWJUCNOGULRA-UHFFFAOYSA-N
MW446.54 g/mol
LogP0.19
Rot. Bonds2

About CID 87729944

CID 87729944 (PubChem CID 87729944) has the molecular formula C14H8K2O8S2 and a molecular weight of 446.54 g/mol.

Molecular Properties

Compound NameCID 87729944
PubChem CID87729944
Molecular FormulaC14H8K2O8S2
Molecular Weight446.54 g/mol
Exact Mass445.89
IUPAC Name—
SMILESO=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O.[K].[K]
InChIInChI=1S/C14H8O8S2.2K/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;
InChIKeyOCCWJUCNOGULRA-UHFFFAOYSA-N
XLogP0.19
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
biphenylene-1,5-disulfonic acid
CID 165163925
5-methyl-9,10-dioxoanthracene-1-sulfonic acid
CID 89441677
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
2-ethenyl-1,3-dioxoisoindole-4-sulfonic acid
CID 87729885
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
CID 54241817
potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)
CID 141231244
9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid
CID 154109309
1H-benzo[g]pteridine-2,4-dione;9,10-dioxoanthracene-1,5-disulfonic acid
CID 88922723
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid
CID 175120029

Frequently Asked Questions

What is the IUPAC name of CID 87729944?
The IUPAC name of CID 87729944 (CID 87729944) is not available.
What is the SMILES notation for CID 87729944?
The canonical SMILES for CID 87729944 is O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O.[K].[K].
What is the InChIKey of CID 87729944?
The InChIKey is OCCWJUCNOGULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8S2.2K/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;.
What are the key properties of CID 87729944?
CID 87729944 has a molecular weight of 446.54 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87729944 is sourced from PubChem (CID 87729944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).