Salicylic Acid Impurity 9

CAT: 1596-AR-S09901-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-S09901-01Size:10 Units

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CAS Number

89469-32-9

Synonyms

4- (Chlorosulfonyl) -2-methoxybenzoic acid

Molecular Formula

C8H7ClO5S

Molecular Weight

250.65

API Name

Salicylic acid

Chemical Information

4-(Chlorosulfonyl)-2-methoxybenzoic acid

CAS Number	89469-32-9
PubChem CID	20184580
IUPAC Name	4-chlorosulfonyl-2-methoxybenzoic acid
Molecular Formula	C8H7ClO5S
Molecular Weight	250.66
XLogP	1.3
Topological Polar Surface Area	89.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	333

SMILES

COC1=C(C=CC(=C1)S(=O)(=O)Cl)C(=O)O

InChI

InChI=1S/C8H7ClO5S/c1-14-7-4-5(15(9,12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)

InChIKey

HUHXUTOGWPSXKJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 89469-32-9

CID: 20184580

Formula: C8H7ClO5S

MW: 250.66

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	250.66
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	249.9702722
Monoisotopic Mass	249.9702722
Topological Polar Surface Area	89.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	333
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