2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)

C27H29O6S- — CID 159627486

IUPAC2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)
SMILESCC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1S(=O)(=O)[O-]
InChIInChI=1S/C9H10O4S.2C9H10O/c1-6-3-4-8(7(2)10)9(5-6)14(11,12)13;2*1-7-3-5-9(6-4-7)8(2)10/h3-5H,1-2H3,(H,11,12,13);2*3-6H,1-2H3/p-1
InChIKeyMORODMKNRHYKQV-UHFFFAOYSA-M
MW481.59 g/mol
LogP5.50
Rot. Bonds4

About 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)

2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone) (PubChem CID 159627486) has the molecular formula C27H29O6S- and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone).

Molecular Properties

Compound Name2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)
PubChem CID159627486
Molecular FormulaC27H29O6S-
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)
SMILESCC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1S(=O)(=O)[O-]
InChIInChI=1S/C9H10O4S.2C9H10O/c1-6-3-4-8(7(2)10)9(5-6)14(11,12)13;2*1-7-3-5-9(6-4-7)8(2)10/h3-5H,1-2H3,(H,11,12,13);2*3-6H,1-2H3/p-1
InChIKeyMORODMKNRHYKQV-UHFFFAOYSA-M
XLogP5.50
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
1-[4-(3,5-dimethylphenyl)phenyl]ethanone
CID 11148810
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
2-acetyl-4-methylbenzamide
CID 163253724
methanesulfonic acid;bis(1-[4-[4-(4-methylphenoxy)phenoxy]phenyl]ethanone)
CID 158564217
methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
CID 90969067
4-acetyl-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
CID 82165414
1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone
CID 175600207
potassium (4-acetylphenyl) sulfate
CID 23679874
N-(4-acetylphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 35506281

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)?
The IUPAC name of 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone) (CID 159627486) is 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone).
What is the SMILES notation for 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)?
The canonical SMILES for 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone) is CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1S(=O)(=O)[O-].
What is the InChIKey of 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)?
The InChIKey is MORODMKNRHYKQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O4S.2C9H10O/c1-6-3-4-8(7(2)10)9(5-6)14(11,12)13;2*1-7-3-5-9(6-4-7)8(2)10/h3-5H,1-2H3,(H,11,12,13);2*3-6H,1-2H3/p-1.
What are the key properties of 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)?
2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone) has a molecular weight of 481.59 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone) is sourced from PubChem (CID 159627486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).