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Sodium Gualenate Impurity 2

CAT: 1299-RM-G211202-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G211202-01Size:10 mg
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CAS Number
6223-36-5
Synonyms
Ethyl 5-isopropyl-3,8-dimethylazulene-1-sulfonate
Molecular Formula
C17H22O3S
Molecular Weight
306.42
Target Alternative Name
Gualenate
Product Name Synonym
Ethyl 5-isopropyl-3,8-dimethylazulene-1-sulfonate

Chemical Information

Ethyl guaiazulene sulfonate
CAS Number6223-36-5
PubChem CID71388501
IUPAC Nameethyl 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate
Molecular FormulaC17H22O3S
Molecular Weight306.4
XLogP4.4
Topological Polar Surface Area51.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity437
SMILES
CCOS(=O)(=O)C1=CC(=C2C1=C(C=CC(=C2)C(C)C)C)C
InChI
InChI=1S/C17H22O3S/c1-6-20-21(18,19)16-9-13(5)15-10-14(11(2)3)8-7-12(4)17(15)16/h7-11H,6H2,1-5H3
InChIKey
RBHFPIHDGCGQPN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl guaiazulene sulfonate
CAS: 6223-36-5
CID: 71388501
Formula: C17H22O3S
MW: 306.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.4
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass306.12896573
Monoisotopic Mass306.12896573
Topological Polar Surface Area51.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity437
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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