phenyl 3-oxohexane-1-sulfonate

C12H16O4S — CID 102166879

IUPACphenyl 3-oxohexane-1-sulfonate
SMILESCCCC(=O)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C12H16O4S/c1-2-6-11(13)9-10-17(14,15)16-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyFPGVQORKVYKDIE-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.15
Rot. Bonds7

About phenyl 3-oxohexane-1-sulfonate

phenyl 3-oxohexane-1-sulfonate (PubChem CID 102166879) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is phenyl 3-oxohexane-1-sulfonate.

Molecular Properties

Compound Namephenyl 3-oxohexane-1-sulfonate
PubChem CID102166879
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namephenyl 3-oxohexane-1-sulfonate
SMILESCCCC(=O)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C12H16O4S/c1-2-6-11(13)9-10-17(14,15)16-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyFPGVQORKVYKDIE-UHFFFAOYSA-N
XLogP2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.15
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

sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
diphenyl ethane-1,2-disulfonate
CID 4219954
phenyl dodecane-1-sulfonate;titanium
CID 174899934
1-phenoxyhexan-3-one
CID 60797707
phenyl 2-diethoxyphosphanylethanesulfonate
CID 90443588
phenyl N-butanoylsulfamate
CID 67481345
ethyl 3-oxohexane-1-sulfonate
CID 102166878
sodium;hydride;phenyl 2-aminoethanesulfonate
CID 174682158
methyl 4-phenoxysulfonyl-2-phenylbutanoate
CID 134882214
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
phenyl 1-oxopentadecane-1-sulfonate
CID 175255484

Frequently Asked Questions

What is the IUPAC name of phenyl 3-oxohexane-1-sulfonate?
The IUPAC name of phenyl 3-oxohexane-1-sulfonate (CID 102166879) is phenyl 3-oxohexane-1-sulfonate.
What is the SMILES notation for phenyl 3-oxohexane-1-sulfonate?
The canonical SMILES for phenyl 3-oxohexane-1-sulfonate is CCCC(=O)CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-oxohexane-1-sulfonate?
The InChIKey is FPGVQORKVYKDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-2-6-11(13)9-10-17(14,15)16-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of phenyl 3-oxohexane-1-sulfonate?
phenyl 3-oxohexane-1-sulfonate has a molecular weight of 256.32 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-oxohexane-1-sulfonate is sourced from PubChem (CID 102166879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).