dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone

C26H38O5S — CID 157232033

IUPACdodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone
SMILESCCCCCCCCCCCCS(=O)(=O)O.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H12O2.C12H26O3S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h1-10,13,15H;2-12H2,1H3,(H,13,14,15)
InChIKeyAUFFZWXCIIZLOW-UHFFFAOYSA-N
MW462.65 g/mol
LogP6.40
Rot. Bonds14

About dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone

dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone (PubChem CID 157232033) has the molecular formula C26H38O5S and a molecular weight of 462.65 g/mol. Its IUPAC name is dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone.

Molecular Properties

Compound Namedodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone
PubChem CID157232033
Molecular FormulaC26H38O5S
Molecular Weight462.65 g/mol
Exact Mass462.24
IUPAC Namedodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone
SMILESCCCCCCCCCCCCS(=O)(=O)O.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H12O2.C12H26O3S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h1-10,13,15H;2-12H2,1H3,(H,13,14,15)
InChIKeyAUFFZWXCIIZLOW-UHFFFAOYSA-N
XLogP6.40
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone?
The IUPAC name of dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone (CID 157232033) is dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone.
What is the SMILES notation for dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone?
The canonical SMILES for dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone is CCCCCCCCCCCCS(=O)(=O)O.O=C(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone?
The InChIKey is AUFFZWXCIIZLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C12H26O3S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h1-10,13,15H;2-12H2,1H3,(H,13,14,15).
What are the key properties of dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone?
dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone has a molecular weight of 462.65 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone is sourced from PubChem (CID 157232033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).