CT1812

CAT: 0127-OR1101943-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1101943-01Size:1 mg

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

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CAS Number

1802632-22-9

Purity

98%

Smiles

O=S (C (C=C1C2) =CC=C1CN2C (C) (CCC3=CC (OC (C) (C) C) =C (O) C=C3) C) (C) =O

Chemical Information

CT-1812

CAS Number	1802632-22-9
PubChem CID	118278088
IUPAC Name	4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
Molecular Formula	C24H33NO4S
Molecular Weight	431.6
XLogP	4.1
Topological Polar Surface Area	75.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	30
Formal Charge	0
Complexity	678

SMILES

CC(C)(C)OC1=C(C=CC(=C1)CCC(C)(C)N2CC3=C(C2)C=C(C=C3)S(=O)(=O)C)O

InChI

InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3

InChIKey

ISQAPFMBJFZOLG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1802632-22-9

CID: 118278088

Formula: C24H33NO4S

MW: 431.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	431.6
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	431.21302971
Monoisotopic Mass	431.21302971
Topological Polar Surface Area	75.2 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	678
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