Furfural Impurity 2

CAT: 1299-RM-F212129-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F212129-01Size:10 mg

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CAS Number

159091-35-7

Synonyms

(5-formylfuran-2-yl) methyl hydrogen sulfate

Molecular Formula

C6H6O6S

Molecular Weight

206.17

Target Alternative Name

Furfural

Chemical Information

5-Sulfooxymethylfurfural

5-Sulfoxymethylfurfural is an arenecarbaldehyde.

CAS Number	159091-35-7
PubChem CID	154718
IUPAC Name	(5-formylfuran-2-yl)methyl hydrogen sulfate
Molecular Formula	C6H6O6S
Molecular Weight	206.18
XLogP	-0.5
Topological Polar Surface Area	102
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	265

SMILES

C1=C(OC(=C1)C=O)COS(=O)(=O)O

InChI

InChI=1S/C6H6O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-3H,4H2,(H,8,9,10)

InChIKey

WVMJEBICTINBRO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 159091-35-7

CID: 154718

Formula: C6H6O6S

MW: 206.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	206.18
XLogP3	-0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	205.98850908
Monoisotopic Mass	205.98850908
Topological Polar Surface Area	102 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	265
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

Catalog	Name
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