2-Methanesulfonylcyclohexan-1-one

CAT: 0926-RAA09671-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-RAA09671-01Size:100 mg

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CAS Number

16096-71-2

MDL Number

MFCD15209655

Smiles

CS (=O) (=O) C1CCCCC1=O

Molecular Formula

C7H12O3S

Molecular Weight

176.24 g/mol

Controlled

Chemical Information

2-Methanesulfonylcyclohexan-1-one

CAS Number	16096-71-2
PubChem CID	12268302
IUPAC Name	2-methylsulfonylcyclohexan-1-one
Molecular Formula	C7H12O3S
Molecular Weight	176.24
XLogP	0.3
Topological Polar Surface Area	59.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	247

SMILES

CS(=O)(=O)C1CCCCC1=O

InChI

InChI=1S/C7H12O3S/c1-11(9,10)7-5-3-2-4-6(7)8/h7H,2-5H2,1H3

InChIKey

KILKRQFHFYYRNM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16096-71-2

CID: 12268302

Formula: C7H12O3S

MW: 176.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	176.24
XLogP3	0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	176.05071541
Monoisotopic Mass	176.05071541
Topological Polar Surface Area	59.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	247
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
VJC49284-01	3-Methanesulfonylcyclohexan-1-one
SDC04113-01	3-Methanesulfonylcyclohexan-1-ol
IEA92021-01	Rac- (1R,2R) -2-Methanesulfonylcyclohexan-1-ol
JDC14771-01	3-Methanesulfonylcyclohexan-1-amine hydrochloride
HXC93951-01	Rac- (1R,2R) -2-Methanesulfonylcyclohexan-1-amine hydrochloride
FPD78974-01	Rac- (1S,4S) -4-Methanesulfonylcyclohexan-1-amine hydrochloride
KHC80660-01	2,2-Difluorocyclooctan-1-one
NQC83051-01	2,2-Difluorocyclononan-1-one
NCA70348-01	2,2-Dimethoxycyclobutan-1-one
BAA19214-01	2,2-Dimethylcyclobutan-1-one