oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid

C14H10O6S2 — CID 87790894

IUPACoxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid
SMILESO=C(S(=O)(=O)O)S(=O)(=O)C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C14H10O6S2/c15-14(22(18,19)20)21(16,17)12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8,12H,(H,18,19,20)
InChIKeyLTGOQUZJUBDIEH-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.33
Rot. Bonds1

About oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid

oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid (PubChem CID 87790894) has the molecular formula C14H10O6S2 and a molecular weight of 338.36 g/mol. Its IUPAC name is oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid.

Molecular Properties

Compound Nameoxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid
PubChem CID87790894
Molecular FormulaC14H10O6S2
Molecular Weight338.36 g/mol
Exact Mass337.99
IUPAC Nameoxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid
SMILESO=C(S(=O)(=O)O)S(=O)(=O)C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C14H10O6S2/c15-14(22(18,19)20)21(16,17)12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8,12H,(H,18,19,20)
InChIKeyLTGOQUZJUBDIEH-UHFFFAOYSA-N
XLogP2.33
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid?
The IUPAC name of oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid (CID 87790894) is oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid.
What is the SMILES notation for oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid?
The canonical SMILES for oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid is O=C(S(=O)(=O)O)S(=O)(=O)C1C=Cc2cccc3cccc1c23.
What is the InChIKey of oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid?
The InChIKey is LTGOQUZJUBDIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6S2/c15-14(22(18,19)20)21(16,17)12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8,12H,(H,18,19,20).
What are the key properties of oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid?
oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid has a molecular weight of 338.36 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxo(1H-phenalen-1-ylsulfonyl)methanesulfonic acid is sourced from PubChem (CID 87790894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).