CID 174989035

C12H11AlKO5S2 — CID 174989035

IUPAC—
SMILESO=S(=O)(O)c1cccc(S(=O)(=O)c2ccccc2)c1.[Al].[H-].[K+]
InChIInChI=1S/C12H10O5S2.Al.K.H/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;;;/h1-9H,(H,15,16,17);;;/q;;+1;-1
InChIKeyMJDWQVUEFCRQBW-UHFFFAOYSA-N
MW365.43 g/mol
LogP-1.50
Rot. Bonds3

About CID 174989035

CID 174989035 (PubChem CID 174989035) has the molecular formula C12H11AlKO5S2 and a molecular weight of 365.43 g/mol.

Molecular Properties

Compound NameCID 174989035
PubChem CID174989035
Molecular FormulaC12H11AlKO5S2
Molecular Weight365.43 g/mol
Exact Mass364.95
IUPAC Name—
SMILESO=S(=O)(O)c1cccc(S(=O)(=O)c2ccccc2)c1.[Al].[H-].[K+]
InChIInChI=1S/C12H10O5S2.Al.K.H/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;;;/h1-9H,(H,15,16,17);;;/q;;+1;-1
InChIKeyMJDWQVUEFCRQBW-UHFFFAOYSA-N
XLogP-1.50
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium benzenesulfonic acid
CID 19930600
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
potassium;hydride;3-sulfobenzoic acid
CID 172995739
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid
CID 87196622
3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid
CID 89107671
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;manganese
CID 87184776
sodium;hydride;3-sulfobenzoic acid
CID 172995778
CID 87378552
CID 87378552
benzenesulfonylbenzene;oxalic acid
CID 67897674
benzenesulfonylbenzene;ethane;methanol
CID 123145310

Frequently Asked Questions

What is the IUPAC name of CID 174989035?
The IUPAC name of CID 174989035 (CID 174989035) is not available.
What is the SMILES notation for CID 174989035?
The canonical SMILES for CID 174989035 is O=S(=O)(O)c1cccc(S(=O)(=O)c2ccccc2)c1.[Al].[H-].[K+].
What is the InChIKey of CID 174989035?
The InChIKey is MJDWQVUEFCRQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S2.Al.K.H/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;;;/h1-9H,(H,15,16,17);;;/q;;+1;-1.
What are the key properties of CID 174989035?
CID 174989035 has a molecular weight of 365.43 g/mol, XLogP of -1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174989035 is sourced from PubChem (CID 174989035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).