BP Fluor 405 Alkyne

CAT: 0127-BIPG2219-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BIPG2219-01Size:1 mg

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CAS Number

2006335-63-1

Purity

≥95%

Smiles

C#CCNC (=O) COC1=CC (=C2C=CC3=C (C=C (C4=C3C2=C1C=C4) S (=O) (=O) O) S (=O) (=O) O) S (=O) (=O) O

Chemical Information

8-(2-Oxo-2-(prop-2-YN-1-ylamino)ethoxy)pyrene-1,3,6-trisulfonic acid

CAS Number	2006335-63-1
PubChem CID	155920646
IUPAC Name	8-[2-oxo-2-(prop-2-ynylamino)ethoxy]pyrene-1,3,6-trisulfonic acid
Molecular Formula	C21H15NO11S3
Molecular Weight	553.5
XLogP	0.7
Topological Polar Surface Area	227
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	36
Formal Charge	0
Complexity	1240

SMILES

C#CCNC(=O)COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C21H15NO11S3/c1-2-7-22-19(23)10-33-15-8-16(34(24,25)26)12-5-6-14-18(36(30,31)32)9-17(35(27,28)29)13-4-3-11(15)20(12)21(13)14/h1,3-6,8-9H,7,10H2,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

VBHZBVRGYDDPAD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2006335-63-1

CID: 155920646

Formula: C21H15NO11S3

MW: 553.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	553.5
XLogP3	0.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	552.98072382
Monoisotopic Mass	552.98072382
Topological Polar Surface Area	227 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	1240
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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