3-dimethoxyphosphorylbenzoic acid

C9H11O5P — CID 23422990

IUPAC3-dimethoxyphosphorylbenzoic acid
SMILESCOP(=O)(OC)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H11O5P/c1-13-15(12,14-2)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3,(H,10,11)
InChIKeySZRBNVSWAKEEJE-UHFFFAOYSA-N
MW230.16 g/mol
LogP1.50
Rot. Bonds4

About 3-dimethoxyphosphorylbenzoic acid

3-dimethoxyphosphorylbenzoic acid (PubChem CID 23422990) has the molecular formula C9H11O5P and a molecular weight of 230.16 g/mol. Its IUPAC name is 3-dimethoxyphosphorylbenzoic acid.

Molecular Properties

Compound Name3-dimethoxyphosphorylbenzoic acid
PubChem CID23422990
Molecular FormulaC9H11O5P
Molecular Weight230.16 g/mol
Exact Mass230.03
IUPAC Name3-dimethoxyphosphorylbenzoic acid
SMILESCOP(=O)(OC)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H11O5P/c1-13-15(12,14-2)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3,(H,10,11)
InChIKeySZRBNVSWAKEEJE-UHFFFAOYSA-N
XLogP1.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoic Acid
CID 243
Terephthalic Acid
CID 7489
P-Toluic Acid
CID 7470
2-Methylbenzoic acid
CID 8373
p-(Chloromercuri)benzoic acid
CID 1730
3-Methylbenzoic acid
CID 7418
4-Carboxyphenylboronic Acid
CID 312183
4-Ethylbenzoic Acid
CID 12086
4-(Hydroxymethyl)benzoic acid
CID 76360
3,5-Dimethylbenzoic acid
CID 10356
Acetyl benzoyl peroxide
CID 12568
4-Isobutylbenzoic acid
CID 38111

Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphorylbenzoic acid?
The IUPAC name of 3-dimethoxyphosphorylbenzoic acid (CID 23422990) is 3-dimethoxyphosphorylbenzoic acid.
What is the SMILES notation for 3-dimethoxyphosphorylbenzoic acid?
The canonical SMILES for 3-dimethoxyphosphorylbenzoic acid is COP(=O)(OC)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-dimethoxyphosphorylbenzoic acid?
The InChIKey is SZRBNVSWAKEEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O5P/c1-13-15(12,14-2)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3,(H,10,11).
What are the key properties of 3-dimethoxyphosphorylbenzoic acid?
3-dimethoxyphosphorylbenzoic acid has a molecular weight of 230.16 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphorylbenzoic acid is sourced from PubChem (CID 23422990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).