2-[2-(phosphonomethyl)phenyl]acetic acid

C9H11O5P — CID 19803397

IUPAC2-[2-(phosphonomethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CP(=O)(O)O
InChIInChI=1S/C9H11O5P/c10-9(11)5-7-3-1-2-4-8(7)6-15(12,13)14/h1-4H,5-6H2,(H,10,11)(H2,12,13,14)
InChIKeyBAYRUHDADVPSBL-UHFFFAOYSA-N
MW230.16 g/mol
LogP0.99
Rot. Bonds4

About 2-[2-(phosphonomethyl)phenyl]acetic acid

2-[2-(phosphonomethyl)phenyl]acetic acid (PubChem CID 19803397) has the molecular formula C9H11O5P and a molecular weight of 230.16 g/mol. Its IUPAC name is 2-[2-(phosphonomethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(phosphonomethyl)phenyl]acetic acid
PubChem CID19803397
Molecular FormulaC9H11O5P
Molecular Weight230.16 g/mol
Exact Mass230.03
IUPAC Name2-[2-(phosphonomethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CP(=O)(O)O
InChIInChI=1S/C9H11O5P/c10-9(11)5-7-3-1-2-4-8(7)6-15(12,13)14/h1-4H,5-6H2,(H,10,11)(H2,12,13,14)
InChIKeyBAYRUHDADVPSBL-UHFFFAOYSA-N
XLogP0.99
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-ethylphenyl)methylphosphonic acid
CID 70598773
CID 172781001
CID 172781001
CID 172781038
CID 172781038
(2-chlorophenyl)methylphosphonic acid
CID 23356121
(2-fluorophenyl)methylphosphonic acid
CID 14926086
[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 102099727
2-[2-(2-amino-2-oxoethyl)phenyl]acetic acid
CID 91115166
azane;2-(2-ethylphenyl)acetic acid
CID 70384426
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride
CID 67720112
[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid
CID 102313715
2-(2-propylphenyl)acetic acid
CID 46897017

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phosphonomethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(phosphonomethyl)phenyl]acetic acid (CID 19803397) is 2-[2-(phosphonomethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(phosphonomethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(phosphonomethyl)phenyl]acetic acid is O=C(O)Cc1ccccc1CP(=O)(O)O.
What is the InChIKey of 2-[2-(phosphonomethyl)phenyl]acetic acid?
The InChIKey is BAYRUHDADVPSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O5P/c10-9(11)5-7-3-1-2-4-8(7)6-15(12,13)14/h1-4H,5-6H2,(H,10,11)(H2,12,13,14).
What are the key properties of 2-[2-(phosphonomethyl)phenyl]acetic acid?
2-[2-(phosphonomethyl)phenyl]acetic acid has a molecular weight of 230.16 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phosphonomethyl)phenyl]acetic acid is sourced from PubChem (CID 19803397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).