[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate

C18H20O4S — CID 23159376

IUPAC[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate
SMILESCCCc1ccc(C(=O)Cc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H20O4S/c1-3-4-14-5-9-16(10-6-14)18(19)13-15-7-11-17(12-8-15)22-23(2,20)21/h5-12H,3-4,13H2,1-2H3
InChIKeyPGVJHYXDGGFZGZ-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.40
Rot. Bonds7

About [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate

[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate (PubChem CID 23159376) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate
PubChem CID23159376
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate
SMILESCCCc1ccc(C(=O)Cc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H20O4S/c1-3-4-14-5-9-16(10-6-14)18(19)13-15-7-11-17(12-8-15)22-23(2,20)21/h5-12H,3-4,13H2,1-2H3
InChIKeyPGVJHYXDGGFZGZ-UHFFFAOYSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-(4-propylphenyl)ethanone
CID 71380079
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone
CID 58144720
2-(4-butylphenyl)-1-(4-methoxyphenyl)ethanone
CID 86085296
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616
[4-(2-sulfanylethyl)phenyl] methanesulfonate
CID 86650297
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid
CID 87893615
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate (CID 23159376) is [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate is CCCc1ccc(C(=O)Cc2ccc(OS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate?
The InChIKey is PGVJHYXDGGFZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-3-4-14-5-9-16(10-6-14)18(19)13-15-7-11-17(12-8-15)22-23(2,20)21/h5-12H,3-4,13H2,1-2H3.
What are the key properties of [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate?
[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate has a molecular weight of 332.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate is sourced from PubChem (CID 23159376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).