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 alizarinesulfonate
CID 3955344
1,2-Dihydroxyanthraquinone-3-sulfonic acid
CID 8534
Lll-12
CID 46911017
2-anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-, monosodium salt
CID 23667353
Rufianic acid
CID 8960
2-(1,4-Dihydroxy-9,10-dioxo-2-anthrylthio)acetic acid
CID 24206299
3-Hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
CID 5048592
Sodium 3-hydroxy-9,10-dioxoanthracene-2-sulfonate
CID 23663361
Sodium 4-hydroxy-9,10-dioxoanthracene-2-sulfonate
CID 23696251
1,5-Dihydroxy-9,10-dioxo-9,10-dihydro-2,6-anthracenedisulfonic acid
CID 412447
Alizarin Red S Monohydrate
CID 23719495
Stk367381
CID 2837522

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).