[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate

C15H14O4S — CID 23034183

IUPAC[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate
SMILESCC(C=O)c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14O4S/c1-12(11-16)14-9-5-6-10-15(14)19-20(17,18)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyMSFFNAJUOQNZFZ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.76
Rot. Bonds5

About [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate

[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate (PubChem CID 23034183) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate
PubChem CID23034183
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate
SMILESCC(C=O)c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14O4S/c1-12(11-16)14-9-5-6-10-15(14)19-20(17,18)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyMSFFNAJUOQNZFZ-UHFFFAOYSA-N
XLogP2.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
CID 18725186
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
CID 20540106
(2-chlorophenyl) benzenesulfonate
CID 21122233
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
(2-tert-butylphenyl) benzenesulfonate
CID 87462365
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
(2-propylphenyl) benzenesulfonate
CID 19966677
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
[2-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219717
2-(2-hydroxy-3-methoxyphenyl)propanal
CID 83828156

Frequently Asked Questions

What is the IUPAC name of [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate?
The IUPAC name of [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate (CID 23034183) is [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate?
The canonical SMILES for [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate is CC(C=O)c1ccccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate?
The InChIKey is MSFFNAJUOQNZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-12(11-16)14-9-5-6-10-15(14)19-20(17,18)13-7-3-2-4-8-13/h2-12H,1H3.
What are the key properties of [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate?
[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate has a molecular weight of 290.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-oxopropan-2-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 23034183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).