Salicylic Acid Impurity 35

CAT: 1596-AR-S09899-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-S09899-01Size:10 Units

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

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CAS Number

870806-51-2

Molecular Formula

C9H12O4S

Molecular Weight

216.25

API Name

Salicylic acid

Chemical Information

Isopropyl 4-hydroxybenzenesulfonate

CAS Number	870806-51-2
PubChem CID	86084294
IUPAC Name	propan-2-yl 4-hydroxybenzenesulfonate
Molecular Formula	C9H12O4S
Molecular Weight	216.26
XLogP	1.7
Topological Polar Surface Area	72
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	257

SMILES

CC(C)OS(=O)(=O)C1=CC=C(C=C1)O

InChI

InChI=1S/C9H12O4S/c1-7(2)13-14(11,12)9-5-3-8(10)4-6-9/h3-7,10H,1-2H3

InChIKey

YPTJTAMUHQMBLW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 870806-51-2

CID: 86084294

Formula: C9H12O4S

MW: 216.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.26
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	216.04563003
Monoisotopic Mass	216.04563003
Topological Polar Surface Area	72 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	257
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