An official website of the United States government

CID 29781584

PubChem CID
29781584
Structure
CID 29781584_small.png
Molecular Formula
Status
Non-live
Molecular Weight
307.23 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29781584.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]-3-hydroxypropanoate

2.1.2 InChI

InChI=1S/C9H9FN2O7S/c10-6-2-1-5(3-8(6)12(16)17)20(18,19)11-7(4-13)9(14)15/h1-3,7,11,13H,4H2,(H,14,15)/p-1/t7-/m1/s1

2.1.3 InChIKey

HTWSAQYYBPEGQT-SSDOTTSWSA-M

2.1.4 SMILES

C1=CC(=C(C=C1S(=O)(=O)N[C@H](CO)C(=O)[O-])[N+](=O)[O-])F

2.2 Molecular Formula

C9H8FN2O7S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.23 g/mol
Property Name
XLogP3-AA
Property Value
0.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
307.00362493 g/mol
Property Name
Monoisotopic Mass
Property Value
307.00362493 g/mol
Property Name
Topological Polar Surface Area
Property Value
161 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
466
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS