5-(phosphonomethyl)benzene-1,3-dicarboxylic acid

5-(phosphonomethyl)benzene-1,3-dicarboxylic acid

CAS: 377081-94-2

Formula: C9H9O7P

SMILES: OC(=O)C1=CC(=CC(CP(O)(O)=O)=C1)C(O)=O

IUPAC: 5-(phosphonomethyl)benzene-1,3-dicarboxylic acid

InChI: InChI=1S/C9H9O7P/c10-8(11)6-1-5(4-17(14,15)16)2-7(3-6)9(12)13/h1-3H,4H2,(H,10,11)(H,12,13)(H2,14,15,16)

Composition: C (41.55%), H (3.49%), O (43.05%), P (11.91%)

Molar Mass: 260.138

Atom Count: 26

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	260.008589628
Formal Charge	0
FSP3	0.11
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
InChIKey	ATEDZEYFTCGZFE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	56.43
Topological Polar Surface Area	132.13
Polarizability	21.37
Ring Count	1
Rotatable Bond Count	4

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