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CAY10592

CAT: 0013-GTR19191827-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191827-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CAY10592
CAS Number
685139-10-0
Smiles
C (=CCSC1=CC (Cl) =C (OCC (O) =O) C=C1) (C2=CC=C (Br) C=C2) C3=CC=C (Br) C=C3
Molecular Formula
C23H17Br2ClO3S
Molecular Weight
568.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

{4-[3,3-Bis-(4-bromo-phenyl)-allylsulfanyl]-2-chloro-phenoxy}-acetic acid
CAS Number685139-10-0
PubChem CID10053715
IUPAC Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetic acid
Molecular FormulaC23H17Br2ClO3S
Molecular Weight568.7
XLogP8.1
Topological Polar Surface Area71.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity551
SMILES
C1=CC(=CC=C1C(=CCSC2=CC(=C(C=C2)OCC(=O)O)Cl)C3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C23H17Br2ClO3S/c24-17-5-1-15(2-6-17)20(16-3-7-18(25)8-4-16)11-12-30-19-9-10-22(21(26)13-19)29-14-23(27)28/h1-11,13H,12,14H2,(H,27,28)
InChIKey
NQIYGYDPRBEUAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of {4-[3,3-Bis-(4-bromo-phenyl)-allylsulfanyl]-2-chloro-phenoxy}-acetic acid
CAS: 685139-10-0
CID: 10053715
Formula: C23H17Br2ClO3S
MW: 568.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.7
XLogP38.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass567.89332
Monoisotopic Mass565.89537
Topological Polar Surface Area71.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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