Dibenzylsulphoxide

CAT: 0127-OR11149-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR11149-01Size:5 g

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CAS Number

621-08-9

MDL Number

MFCD00004782

Purity

99%

Smiles

O=S(Cc1ccccc1)Cc2ccccc2

Chemical Information

Benzyl sulfoxide

CAS Number	621-08-9
PubChem CID	12116
IUPAC Name	benzylsulfinylmethylbenzene
Molecular Formula	C14H14OS
Molecular Weight	230.33
XLogP	2
Topological Polar Surface Area	36.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	193

SMILES

C1=CC=C(C=C1)CS(=O)CC2=CC=CC=C2

InChI

InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey

HTMQZWFSTJVJEQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 621-08-9

CID: 12116

Formula: C14H14OS

MW: 230.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	230.33
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	230.07653624
Monoisotopic Mass	230.07653624
Topological Polar Surface Area	36.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	193
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