1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;[(E)-[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

2.1.2 InChI

InChI=1S/C14H19NO9S2.K/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8;/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22);/q;+1/p-1/b15-10+;/t9-,11-,12+,13-,14+;/m1./s1

2.1.3 InChI Key

UYCWNAZWHVREMO-XLUSCXMISA-M

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(=NOS(=O)(=O)[O-])SC2C(C(C(C(O2)CO)O)O)O.[K+]

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C/C(=N\OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O.[K+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5115-71-9

2. Glucotropaeolin (potassium)

3. Hy-n4321

4. Cs-0032745

5. (z)-o-(potassiooxysulfonyl)-s-beta-d-glucopyranosylbenzeneacetohydroximethioic Acid

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈KNO₉S₂
Molecular Weight	447.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	447.00600498 g/mol
Monoisotopic Mass	447.00600498 g/mol
Topological Polar Surface Area	203 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	580
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Glucotropaeolin

Glucotropaeolin

ACCESS ALL DATA

CHEMISTRY

Discover Molecule Insights

REF. STANDARDS & IMPURITIES

2 Others

Filters