Sodium houttuyfonate

CAT: 0926-IDA76673Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-IDA76673Size:250 mg

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CAS Number

83766-73-8

MDL Number

MFCD00214054

Smiles

C1CC2=CC=CC=C2N (C1) C3=NC=CC (=C3) C (=O) O

Molecular Formula

C12H23NaO5S

Molecular Weight

302.36 g/mol

Controlled

Chemical Information

Sodium Houttuyfonate

structure in first source

CAS Number	83766-73-8
PubChem CID	23663544
IUPAC Name	sodium 1-hydroxy-3-oxododecane-1-sulfonate
Molecular Formula	C12H23NaO5S
Molecular Weight	302.36
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	19
Formal Charge	0
Complexity	324

SMILES

CCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C12H24O5S.Na/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)18(15,16)17;/h12,14H,2-10H2,1H3,(H,15,16,17);/q;+1/p-1

InChIKey

HPPWMWCITPGPKK-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 83766-73-8

CID: 23663544

Formula: C12H23NaO5S

MW: 302.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	302.36
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	302.11638929
Monoisotopic Mass	302.11638929
Topological Polar Surface Area	103 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	324
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
MBS5765298	Sodium Houttuyfonate
OR98025-01	Sodium new houttuyfonate
300989	Sodium Houttuyfonate discontinued
1191110 500	Sodium Metabisulphite (Sodium Disulphite, Sodium Pyrosulphite)
RM-T081600-01	Thiopental Sodium And Sodium Carbonate
21121001-100g	Sodium caprylate- (Sodium octanoate)
GTR19178128-01	Emlenoflast sodium (MCC7840 sodium)
AR-M08542-01	Nadroparin Sodium (Heparin Sodium)