M1002

CAT: 0127-BUP12548-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12548-03Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

823830-85-9

Purity

=98%

Smiles

FC(F)(F)C1=CC(=CC(NC2=NS(=O)(=O)C3=CC=CC=C23)=C1)C(F)(F)F

Chemical Information

N-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide

CAS Number	823830-85-9
PubChem CID	2220129
IUPAC Name	N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
Molecular Formula	C15H8F6N2O2S
Molecular Weight	394.29
XLogP	3.8
Topological Polar Surface Area	66.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	0
Complexity	645

SMILES

C1=CC=C2C(=C1)C(=NS2(=O)=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C15H8F6N2O2S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-13-11-3-1-2-4-12(11)26(24,25)23-13/h1-7H,(H,22,23)

InChIKey

BMTRZTPPTZHACH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 823830-85-9

CID: 2220129

Formula: C15H8F6N2O2S

MW: 394.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	394.29
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	394.02106765
Monoisotopic Mass	394.02106765
Topological Polar Surface Area	66.9 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	645
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T61822-01	M1002