Bis-sulfone-PEG4-Acid

CAT: 0127-BIPG2420-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BIPG2420-01Size:50 mg

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CAS Number

2639395-49-4

Purity

98%

Smiles

CC1=CC=C (C=C1) S (=O) (=O) CC (CS (=O) (=O) C2=CC=C (C=C2) C) C (=O) C3=CC=C (C=C3) C (=O) NCCOCCOCCOCCOCCC (=O) O

Chemical Information

Bis-sulfone-PEG4-Acid

CAS Number	2639395-49-4
PubChem CID	155887610
IUPAC Name	3-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular Formula	C36H45NO12S2
Molecular Weight	747.9
XLogP	2.4
Topological Polar Surface Area	205
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	24
Heavy Atom Count	51
Formal Charge	0
Complexity	1200

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC(CS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C3=CC=C(C=C3)C(=O)NCCOCCOCCOCCOCCC(=O)O

InChI

InChI=1S/C36H45NO12S2/c1-27-3-11-32(12-4-27)50(42,43)25-31(26-51(44,45)33-13-5-28(2)6-14-33)35(40)29-7-9-30(10-8-29)36(41)37-16-18-47-20-22-49-24-23-48-21-19-46-17-15-34(38)39/h3-14,31H,15-26H2,1-2H3,(H,37,41)(H,38,39)

InChIKey

PDXZXCYPCHVEJY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2639395-49-4

CID: 155887610

Formula: C36H45NO12S2

MW: 747.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	747.9
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	24
Exact Mass	747.23831822
Monoisotopic Mass	747.23831822
Topological Polar Surface Area	205 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1200
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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Bis-sulfone-PEG4-Acid

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