[4-(2-oxopropyl)phenyl] methanesulfonate

C10H12O4S — CID 117328857

IUPAC[4-(2-oxopropyl)phenyl] methanesulfonate
SMILESCC(=O)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O4S/c1-8(11)7-9-3-5-10(6-4-9)14-15(2,12)13/h3-6H,7H2,1-2H3
InChIKeyQYDNVVPLBWQAIV-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.16
Rot. Bonds4

About [4-(2-oxopropyl)phenyl] methanesulfonate

[4-(2-oxopropyl)phenyl] methanesulfonate (PubChem CID 117328857) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is [4-(2-oxopropyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(2-oxopropyl)phenyl] methanesulfonate
PubChem CID117328857
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name[4-(2-oxopropyl)phenyl] methanesulfonate
SMILESCC(=O)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O4S/c1-8(11)7-9-3-5-10(6-4-9)14-15(2,12)13/h3-6H,7H2,1-2H3
InChIKeyQYDNVVPLBWQAIV-UHFFFAOYSA-N
XLogP1.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.16
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

[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate
CID 23159376
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
CID 70468040
[4-(2-oxopropyl)phenyl] carbonochloridate
CID 115496228
[4-(2-sulfanylethyl)phenyl] methanesulfonate
CID 86650297
(4-hydroxyphenyl) methanesulfonate
CID 572998
1-[4-(4-chlorophenoxy)phenyl]propan-2-one
CID 18000323
1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one
CID 106725005
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
(E)-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 115493793
[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate
CID 137358044

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopropyl)phenyl] methanesulfonate?
The IUPAC name of [4-(2-oxopropyl)phenyl] methanesulfonate (CID 117328857) is [4-(2-oxopropyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(2-oxopropyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(2-oxopropyl)phenyl] methanesulfonate is CC(=O)Cc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-(2-oxopropyl)phenyl] methanesulfonate?
The InChIKey is QYDNVVPLBWQAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-8(11)7-9-3-5-10(6-4-9)14-15(2,12)13/h3-6H,7H2,1-2H3.
What are the key properties of [4-(2-oxopropyl)phenyl] methanesulfonate?
[4-(2-oxopropyl)phenyl] methanesulfonate has a molecular weight of 228.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopropyl)phenyl] methanesulfonate is sourced from PubChem (CID 117328857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).