Hexane-1,6-diyldiphosphonic acid

CAT: 0127-BUP06199Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06199Size:100 mg

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CAS Number

4721-22-6

Synonyms

1,6-Hexanebisphosphonic acid

Purity

=98%

Smiles

C(P(=O)(O)O)CCCCCP(=O)(O)O

Chemical Information

1,6-Hexylenediphosphonic Acid

CAS Number	4721-22-6
PubChem CID	2773795
IUPAC Name	6-phosphonohexylphosphonic acid
Molecular Formula	C6H16O6P2
Molecular Weight	246.14
XLogP	-2
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	14
Formal Charge	0
Complexity	215

SMILES

C(CCCP(=O)(O)O)CCP(=O)(O)O

InChI

InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)

InChIKey

WDYVUKGVKRZQNM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4721-22-6

CID: 2773795

Formula: C6H16O6P2

MW: 246.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.14
XLogP3	-2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	246.04221222
Monoisotopic Mass	246.04221222
Topological Polar Surface Area	115 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	215
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
OR1050987-01	Naphthalene-2,6-diyldiphosphonic acid
OR10125-01	Hexane-1,6-dicarboxylic acid dimethyl ester
OR1020928	1,6-Hexane diisothiocyanate
OR84113-01	Bicyclo[3.1.0]hexane-6-carboxylic acid
PC1001949-01	6,6-Ddifluorobicyclo[3.1.0]hexane-3-carboxylic acid
OR1067358-01	Hexane-1,6-diamine xadipate
OR1066711-01	Dimethyl hexane-1,6-diyldicarbamate
OR1027133-01	1,6-Bis (Trimethylsilyl) Hexane
OR93663-01	Hexane-1,6-diamine dihydrochloride
OR80220-01	Hexane-1,2,6-triol

Catalog	Name
HY-140326-01	Hexane-1,6-diyldiphosphonic acid
T14837-01	Butane-1,4-diyldiphosphonic acid
FH33348-01	1-Hexane sulfonic acid sodium
BHA02794-01	2-Oxobicyclo[3.1.0]hexane-6-carboxylic acid
ZDA41815-01	2-Oxabicyclo[3.1.0]hexane-6-carboxylic acid
RAA65037-01	Bicyclo[3.1.0]hexane-6-carboxylic acid, somers
KUB65068-01	Trans-3-Oxabicyclo[3.1.0]hexane-6-acetic acid
JH918460	3-Boc-6,6-difluoro-3-azabicyclo[3.1.0]hexane-1-carboxylic Acid
PCA72577-01	Bicyclo[2.1.1]hexane-1-carboxylic acid
TRC-B382860-1G	Bicyclo[3.1.0]hexane-6-carboxylic Acid (endo/exo Mixture)