2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid

C15H10F2O6 — CID 67115122

IUPAC2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid
SMILESO=C(O)c1c(O)cccc1OC(=O)[C@H](O)c1cccc(F)c1F
InChIInChI=1S/C15H10F2O6/c16-8-4-1-3-7(12(8)17)13(19)15(22)23-10-6-2-5-9(18)11(10)14(20)21/h1-6,13,18-19H,(H,20,21)/t13-/m1/s1
InChIKeyXXKVTCOWCUSFCP-CYBMUJFWSA-N
MW324.24 g/mol
LogP2.01
Rot. Bonds4

About 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid

2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid (PubChem CID 67115122) has the molecular formula C15H10F2O6 and a molecular weight of 324.24 g/mol. Its IUPAC name is 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid
PubChem CID67115122
Molecular FormulaC15H10F2O6
Molecular Weight324.24 g/mol
Exact Mass324.04
IUPAC Name2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid
SMILESO=C(O)c1c(O)cccc1OC(=O)[C@H](O)c1cccc(F)c1F
InChIInChI=1S/C15H10F2O6/c16-8-4-1-3-7(12(8)17)13(19)15(22)23-10-6-2-5-9(18)11(10)14(20)21/h1-6,13,18-19H,(H,20,21)/t13-/m1/s1
InChIKeyXXKVTCOWCUSFCP-CYBMUJFWSA-N
XLogP2.01
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid?
The IUPAC name of 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid (CID 67115122) is 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid.
What is the SMILES notation for 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid?
The canonical SMILES for 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid is O=C(O)c1c(O)cccc1OC(=O)[C@H](O)c1cccc(F)c1F.
What is the InChIKey of 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid?
The InChIKey is XXKVTCOWCUSFCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H10F2O6/c16-8-4-1-3-7(12(8)17)13(19)15(22)23-10-6-2-5-9(18)11(10)14(20)21/h1-6,13,18-19H,(H,20,21)/t13-/m1/s1.
What are the key properties of 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid?
2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid has a molecular weight of 324.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,3-difluorophenyl)-2-hydroxyacetyl]oxy-6-hydroxybenzoic acid is sourced from PubChem (CID 67115122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).