Sitafloxacin Impurity 10

CAT: 1299-RM-S111636-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S111636-01Size:10 mg

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CAS Number

2008714-64-3

Synonyms

(1R,2R) -2-fluorocyclopropanamine 4-methylbenzenesulfonate

Molecular Formula

C7H8O3S C3H6FN

Molecular Weight

172.20 75.08

Target Alternative Name

Sitafloxacin

Product Name Synonym

(1R,2R) -2-fluorocyclopropanamine 4-methylbenzenesulfonate

Chemical Information

trans-2-Fluorocyclopropanamine 4-methylbenzenesulfonate

CAS Number	2008714-64-3
PubChem CID	91758946
IUPAC Name	4-methylbenzenesulfonic acid;trans-(1R,2R)-2-fluorocyclopropan-1-amine
Molecular Formula	C10H14FNO3S
Molecular Weight	247.29
Topological Polar Surface Area	88.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	252

SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H]([C@@H]1F)N

InChI

InChI=1S/C7H8O3S.C3H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3(2)5/h2-5H,1H3,(H,8,9,10);2-3H,1,5H2/t;2-,3-/m.1/s1

InChIKey

XUWZMHVPMZXIRU-GEHKUQKJSA-N

Chemical Structure

2D Structure

CAS: 2008714-64-3

CID: 91758946

Formula: C10H14FNO3S

MW: 247.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	247.29
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	247.06784264
Monoisotopic Mass	247.06784264
Topological Polar Surface Area	88.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	252
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes