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4-Chlorosulfonylcinnamic Acid

CAT: 0572-TRC-C383200-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C383200-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17641-30-4
Hazard Statement
No Data Available
Smiles
OC(=O)\C=C\c1ccc(cc1)S(=O)(=O)Cl
Molecular Formula
C9 H7 Cl O4 S
Molecular Weight
246.67
InChI
InChI=1S/C9H7ClO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
Additionnal Information
IUPAC name: (E)-3-(4-chlorosulfonylphenyl)prop-2-enoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-(4-Chlorosulfonyl-phenyl)-acrylic acid
CAS Number17641-30-4
PubChem CID3830969
IUPAC Name3-(4-chlorosulfonylphenyl)prop-2-enoic acid
Molecular FormulaC9H7ClO4S
Molecular Weight246.67
XLogP1.8
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity347
SMILES
C1=CC(=CC=C1C=CC(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C9H7ClO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
InChIKey
ZGGPGWYMMZNPOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Chlorosulfonyl-phenyl)-acrylic acid
CAS: 17641-30-4
CID: 3830969
Formula: C9H7ClO4S
MW: 246.67
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.67
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass245.9753576
Monoisotopic Mass245.9753576
Topological Polar Surface Area79.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity347
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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