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CID 19891732

PubChem CID
19891732
Structure
CID 19891732_small.png
Molecular Formula
Status
Non-live
Molecular Weight
333.4 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 19891732.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methylbenzenesulfonate;1-phenylpentan-1-one

2.1.2 InChI

InChI=1S/C11H14O.C7H8O3S/c1-2-3-9-11(12)10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,2-3,9H2,1H3;2-5H,1H3,(H,8,9,10)/p-1

2.1.3 InChIKey

KSNZJUDWYPLIRF-UHFFFAOYSA-M

2.1.4 SMILES

CCCCC(=O)C1=CC=CC=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

2.2 Molecular Formula

C18H21O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
333.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
333.11605532 g/mol
Property Name
Monoisotopic Mass
Property Value
333.11605532 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.7 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
327
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS