PS77

CAT: 0926-AIC88835-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-AIC88835-03Size:100 mg

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

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CAS Number

1450888-35-3

MDL Number

MFCD29770790

Smiles

C1=CC=C (C (=C1) C (CC (=O) C2=CC=C (C=C2) Cl) SCC (=O) O) SC3=CC=C (C=C3) Cl

Molecular Formula

C23H18Cl2O3S2

Molecular Weight

477.4 g/mol

Controlled

Chemical Information

2-[3-(4-Chlorophenyl)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-oxopropyl]sulfanylacetic acid

CAS Number	1450888-35-3
PubChem CID	72836893
IUPAC Name	2-[3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-oxopropyl]sulfanylacetic acid
Molecular Formula	C23H18Cl2O3S2
Molecular Weight	477.4
XLogP	6.6
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Heavy Atom Count	30
Formal Charge	0
Complexity	561

SMILES

C1=CC=C(C(=C1)C(CC(=O)C2=CC=C(C=C2)Cl)SCC(=O)O)SC3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H18Cl2O3S2/c24-16-7-5-15(6-8-16)20(26)13-22(29-14-23(27)28)19-3-1-2-4-21(19)30-18-11-9-17(25)10-12-18/h1-12,22H,13-14H2,(H,27,28)

InChIKey

VAULNRMHUJFUGY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1450888-35-3

CID: 72836893

Formula: C23H18Cl2O3S2

MW: 477.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	477.4
XLogP3	6.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	476.0074422
Monoisotopic Mass	476.0074422
Topological Polar Surface Area	105 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	561
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
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