4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C22H10F4O7S — CID 11547750

IUPAC4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CSc1c(F)c(F)c(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)c(F)cc23)c1F
InChIInChI=1S/C22H10F4O7S/c23-10-4-9-13(5-11(10)28)33-12-3-7(27)1-2-8(12)15(9)16-17(22(31)32)18(24)20(26)21(19(16)25)34-6-14(29)30/h1-5,28H,6H2,(H,29,30)(H,31,32)
InChIKeyWOGODTTWAJOAAN-UHFFFAOYSA-N
MW494.37 g/mol
LogP4.70
Rot. Bonds5

About 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 11547750) has the molecular formula C22H10F4O7S and a molecular weight of 494.37 g/mol. Its IUPAC name is 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID11547750
Molecular FormulaC22H10F4O7S
Molecular Weight494.37 g/mol
Exact Mass494.01
IUPAC Name4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CSc1c(F)c(F)c(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)c(F)cc23)c1F
InChIInChI=1S/C22H10F4O7S/c23-10-4-9-13(5-11(10)28)33-12-3-7(27)1-2-8(12)15(9)16-17(22(31)32)18(24)20(26)21(19(16)25)34-6-14(29)30/h1-5,28H,6H2,(H,29,30)(H,31,32)
InChIKeyWOGODTTWAJOAAN-UHFFFAOYSA-N
XLogP4.70
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 11547750) is 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)CSc1c(F)c(F)c(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)c(F)cc23)c1F.
What is the InChIKey of 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is WOGODTTWAJOAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F4O7S/c23-10-4-9-13(5-11(10)28)33-12-3-7(27)1-2-8(12)15(9)16-17(22(31)32)18(24)20(26)21(19(16)25)34-6-14(29)30/h1-5,28H,6H2,(H,29,30)(H,31,32).
What are the key properties of 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 494.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 11547750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).