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KD-3010

CAT: 0013-GTR19206190-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206190-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KD-3010
CAS Number
934760-92-6
Field of Research
Metabolism Research, Molecular Biology
Purity
99.61% (May vary between batches)
Smiles
S (=O) (=O) (O) C1=CC=C (C) C=C1.S (=O) (=O) (C1=C2C (C[C@H] (C (O) =O) C2) =CC=C1) N3[C@H] (C) CN (C[C@@H]3C) C4=CC=C (OC (F) (F) F) C=C4
Molecular Formula
C30H33F3N2O8S2
Molecular Weight
670.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-4-[cis-2,6-dimethyl-4-(4-trifluoromethoxy-phenyl)-piperazine-1-sulfonyl]-indan-2-carboxylic acid tosylate
CAS Number934760-92-6
PubChem CID16048651
IUPAC Name(2S)-4-[(2S,6R)-2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid
Molecular FormulaC30H33F3N2O8S2
Molecular Weight670.7
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count45
Formal Charge0
Complexity1030
SMILES
C[C@@H]1CN(C[C@@H](N1S(=O)(=O)C2=CC=CC3=C2C[C@H](C3)C(=O)O)C)C4=CC=C(C=C4)OC(F)(F)F.CC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C23H25F3N2O5S.C7H8O3S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30);2-5H,1H3,(H,8,9,10)/t14-,15+,17-;/m0./s1
InChIKey
SUTQDFLDQUPTKX-DYWLMRBWSA-N
Chemical Structure
2D Structure
2D structure of (S)-4-[cis-2,6-dimethyl-4-(4-trifluoromethoxy-phenyl)-piperazine-1-sulfonyl]-indan-2-carboxylic acid tosylate
CAS: 934760-92-6
CID: 16048651
Formula: C30H33F3N2O8S2
MW: 670.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight670.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass670.16304285
Monoisotopic Mass670.16304285
Topological Polar Surface Area158 Ų
Heavy Atom Count45
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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