Isosulochrin

CAT: 0013-GTR19229402-05Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19229402-05Size:5 mg

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Description

Isosulochrin

CAS Number

77282-68-9

Smiles

COC (=O) c1cc (OC) cc (O) c1C (=O) c1c (O) cc (C) cc1O

Molecular Formula

C17H16O7

Molecular Weight

332.308

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Isosulochrin

Methy 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate is a member of benzophenones.

CAS Number	77282-68-9
PubChem CID	16681742
IUPAC Name	methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
Molecular Formula	C17H16O7
Molecular Weight	332.3
XLogP	2.9
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	454

SMILES

CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2O)OC)C(=O)OC)O

InChI

InChI=1S/C17H16O7/c1-8-4-11(18)15(12(19)5-8)16(21)14-10(17(22)24-3)6-9(23-2)7-13(14)20/h4-7,18-20H,1-3H3

InChIKey

XKIBNYJGNBTYMP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 77282-68-9

CID: 16681742

Formula: C17H16O7

MW: 332.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	332.3
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	332.08960285
Monoisotopic Mass	332.08960285
Topological Polar Surface Area	113 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	454
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
T124234-01	Isosulochrin