RA-2

CAT: 0926-SZC10762-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-SZC10762-03Size:100 mg

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CAS Number

1867107-62-7

Smiles

C1=CC (=CC (=C1) COC (=O) C2=CC (=C (C=C2) O) F) COC (=O) C3=CC (=C (C=C3) O) F

Molecular Formula

C22H16F2O6

Molecular Weight

414.4 g/mol

Controlled

Chemical Information

1,3-Phenylenebis(methylene) bis(3-fluoro-4-hydroxybenzoate)

CAS Number	1867107-62-7
PubChem CID	122173996
IUPAC Name	[3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate
Molecular Formula	C22H16F2O6
Molecular Weight	414.4
XLogP	4.1
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	30
Formal Charge	0
Complexity	540

SMILES

C1=CC(=CC(=C1)COC(=O)C2=CC(=C(C=C2)O)F)COC(=O)C3=CC(=C(C=C3)O)F

InChI

InChI=1S/C22H16F2O6/c23-17-9-15(4-6-19(17)25)21(27)29-11-13-2-1-3-14(8-13)12-30-22(28)16-5-7-20(26)18(24)10-16/h1-10,25-26H,11-12H2

InChIKey

XOZKRECPKXTNAK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1867107-62-7

CID: 122173996

Formula: C22H16F2O6

MW: 414.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	414.4
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	414.09149455
Monoisotopic Mass	414.09149455
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	540
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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