4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid

C11H14FO5P — CID 87667457

IUPAC4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid
SMILESCOP(=O)(OC)C(F)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14FO5P/c1-16-18(15,17-2)10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6,10H,7H2,1-2H3,(H,13,14)
InChIKeyCQLVIVKHLNPVJM-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.71
Rot. Bonds6

About 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid

4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid (PubChem CID 87667457) has the molecular formula C11H14FO5P and a molecular weight of 276.20 g/mol. Its IUPAC name is 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid
PubChem CID87667457
Molecular FormulaC11H14FO5P
Molecular Weight276.20 g/mol
Exact Mass276.06
IUPAC Name4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid
SMILESCOP(=O)(OC)C(F)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14FO5P/c1-16-18(15,17-2)10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6,10H,7H2,1-2H3,(H,13,14)
InChIKeyCQLVIVKHLNPVJM-UHFFFAOYSA-N
XLogP2.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.71
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

4-(2-acetyloxy-2-fluoroethyl)benzoic acid
CID 70013932
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
4-(2-chloro-2-dimethylsilylethyl)benzoic acid
CID 174617054
4-(2-chlorobutyl)benzoic acid
CID 82161732
ethane-1,1-diol;terephthalic acid
CID 68971815
4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
4-(3-methyl-2-sulfobutyl)benzoic acid
CID 151392441
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695

Frequently Asked Questions

What is the IUPAC name of 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid?
The IUPAC name of 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid (CID 87667457) is 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid.
What is the SMILES notation for 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid?
The canonical SMILES for 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid is COP(=O)(OC)C(F)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid?
The InChIKey is CQLVIVKHLNPVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FO5P/c1-16-18(15,17-2)10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6,10H,7H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid?
4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid has a molecular weight of 276.20 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid is sourced from PubChem (CID 87667457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).