ESI-05

CAT: 0127-BUP05726-06Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05726-06Size:100 mg

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

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CAS Number

5184-64-5

Synonyms

NSC 116966

Purity

=95%

Smiles

Cc1ccc(cc1)S(=O)(=O)c1c(C)cc(C)cc1C

Chemical Information

1,3,5-Trimethyl-2-tosylbenzene

CAS Number	5184-64-5
PubChem CID	272513
IUPAC Name	1,3,5-trimethyl-2-(4-methylphenyl)sulfonylbenzene
Molecular Formula	C16H18O2S
Molecular Weight	274.4
XLogP	4.1
Topological Polar Surface Area	42.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	375

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2C)C)C

InChI

InChI=1S/C16H18O2S/c1-11-5-7-15(8-6-11)19(17,18)16-13(3)9-12(2)10-14(16)4/h5-10H,1-4H3

InChIKey

CGPHOZWFSFNOEQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5184-64-5

CID: 272513

Formula: C16H18O2S

MW: 274.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	274.4
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	274.10275099
Monoisotopic Mass	274.10275099
Topological Polar Surface Area	42.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	375
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

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