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CID 18930807

PubChem CID
18930807
Structure
CID 18930807_small.png
Molecular Formula
Status
Non-live
Molecular Weight
163.2 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18930807.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

lithium;4-methylbenzenesulfinic acid

2.1.2 InChI

InChI=1S/C7H8O2S.Li/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1

2.1.3 InChIKey

MSUZXYWQEDRGFN-UHFFFAOYSA-N

2.1.4 SMILES

[Li+].CC1=CC=C(C=C1)S(=O)O

2.2 Molecular Formula

C7H8LiO2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
163.2 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
163.04050410 g/mol
Property Name
Monoisotopic Mass
Property Value
163.04050410 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.5 A^2
Property Name
Heavy Atom Count
Property Value
11
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
128
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