(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate

C17H18O4S — CID 11782120

IUPAC(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C=O)CCc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-14-7-11-17(12-8-14)22(19,20)21-16(13-18)10-9-15-5-3-2-4-6-15/h2-8,11-13,16H,9-10H2,1H3
InChIKeyOQNRLAFVDJPWQP-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.90
Rot. Bonds7

About (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate

(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate (PubChem CID 11782120) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
PubChem CID11782120
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C=O)CCc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-14-7-11-17(12-8-14)22(19,20)21-16(13-18)10-9-15-5-3-2-4-6-15/h2-8,11-13,16H,9-10H2,1H3
InChIKeyOQNRLAFVDJPWQP-UHFFFAOYSA-N
XLogP2.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.90
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

(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264
1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
CID 138982909
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate
CID 162535874
[1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 19860485
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
CID 59861636
5-phenylpent-1-en-3-yl N-(4-methylphenyl)sulfonylcarbamate
CID 102001467
[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332090
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656

Frequently Asked Questions

What is the IUPAC name of (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate (CID 11782120) is (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C=O)CCc2ccccc2)cc1.
What is the InChIKey of (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is OQNRLAFVDJPWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-14-7-11-17(12-8-14)22(19,20)21-16(13-18)10-9-15-5-3-2-4-6-15/h2-8,11-13,16H,9-10H2,1H3.
What are the key properties of (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate?
(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 318.39 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11782120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).