CID 174211187

C14H8AlO7S — CID 174211187

IUPAC—
SMILESO=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21.[Al]
InChIInChI=1S/C14H8O7S.Al/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17;/h1-5,15,18H,(H,19,20,21);
InChIKeyLJRVZHUNPWWOHE-UHFFFAOYSA-N
MW347.26 g/mol
LogP0.74
Rot. Bonds1

About CID 174211187

CID 174211187 (PubChem CID 174211187) has the molecular formula C14H8AlO7S and a molecular weight of 347.26 g/mol.

Molecular Properties

Compound NameCID 174211187
PubChem CID174211187
Molecular FormulaC14H8AlO7S
Molecular Weight347.26 g/mol
Exact Mass346.98
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21.[Al]
InChIInChI=1S/C14H8O7S.Al/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17;/h1-5,15,18H,(H,19,20,21);
InChIKeyLJRVZHUNPWWOHE-UHFFFAOYSA-N
XLogP0.74
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
CID 78582561
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
CID 126456623
1,5,8-trihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 87810234
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
2-cyclooctyl-1,4-dihydroxyanthracene-9,10-dione
CID 142748984
(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfinyloxyazanium
CID 145160130
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanoic acid;ethane
CID 70538412

Frequently Asked Questions

What is the IUPAC name of CID 174211187?
The IUPAC name of CID 174211187 (CID 174211187) is not available.
What is the SMILES notation for CID 174211187?
The canonical SMILES for CID 174211187 is O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21.[Al].
What is the InChIKey of CID 174211187?
The InChIKey is LJRVZHUNPWWOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O7S.Al/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17;/h1-5,15,18H,(H,19,20,21);.
What are the key properties of CID 174211187?
CID 174211187 has a molecular weight of 347.26 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174211187 is sourced from PubChem (CID 174211187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).