6-HEX

CAT: 0607-C8312-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-C8312-10Size:10 mg

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

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CAS Number

155911-16-3

Form

A solid

Molecular Formula

C21H6Cl6O7

Molecular Weight

582.99

Shipping Conditions

Blue ice

Storage Conditions

-20°C, protect from light.

Chemical Information

2',4,4',5',7,7'-Hexachloro-3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthene)-6-carboxylic acid

CAS Number	155911-16-3
PubChem CID	10188533
IUPAC Name	2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
Molecular Formula	C21H6Cl6O7
Molecular Weight	583.0
XLogP	6.7
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Heavy Atom Count	34
Formal Charge	0
Complexity	829

SMILES

C1=C(C(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Cl)O)Cl)Cl)O)Cl)Cl)C(=O)O

InChI

InChI=1S/C21H6Cl6O7/c22-7-1-4(19(30)31)12(25)11-10(7)20(32)34-21(11)5-2-8(23)15(28)13(26)17(5)33-18-6(21)3-9(24)16(29)14(18)27/h1-3,28-29H,(H,30,31)

InChIKey

AFBUYXUHQACBAO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 155911-16-3

CID: 10188533

Formula: C21H6Cl6O7

MW: 583.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	583.0
XLogP3	6.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	581.821519
Monoisotopic Mass	579.824469
Topological Polar Surface Area	113 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	829
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

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