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4-Mercaptophenylacetic Acid

CAT: 0572-TRC-M254550-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M254550-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
39161-84-7
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
OC(=O)Cc1ccc(S)cc1
Molecular Formula
C8 H8 O2 S
Molecular Weight
168.21
InChI
InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)
Additionnal Information
IUPAC name: 2-(4-sulfanylphenyl)acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Mercaptophenylacetic acid

a thiol additive for native chemical ligation

CAS Number39161-84-7
PubChem CID3390511
IUPAC Name2-(4-sulfanylphenyl)acetic acid
Molecular FormulaC8H8O2S
Molecular Weight168.21
XLogP1.8
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity139
SMILES
C1=CC(=CC=C1CC(=O)O)S
InChI
InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)
InChIKey
ORXSLDYRYTVAPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Mercaptophenylacetic acid
CAS: 39161-84-7
CID: 3390511
Formula: C8H8O2S
MW: 168.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.21
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass168.02450067
Monoisotopic Mass168.02450067
Topological Polar Surface Area38.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity139
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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