4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid

C22H8F10O10 — CID 54112190

IUPAC4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(C(O)O)c(C(O)O)c3F)c(F)c2F)c(F)c1C(=O)O
InChIInChI=1S/C22H8F10O10/c23-5-1(19(33)34)3(21(37)38)7(25)15(9(5)27)41-17-11(29)13(31)18(14(32)12(17)30)42-16-8(26)4(22(39)40)2(20(35)36)6(24)10(16)28/h19,21,33-34,37-38H,(H,35,36)(H,39,40)
InChIKeyNHWYKWGWRTVWQB-UHFFFAOYSA-N
MW622.28 g/mol
LogP4.03
Rot. Bonds8

About 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid

4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid (PubChem CID 54112190) has the molecular formula C22H8F10O10 and a molecular weight of 622.28 g/mol. Its IUPAC name is 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid.

Molecular Properties

Compound Name4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid
PubChem CID54112190
Molecular FormulaC22H8F10O10
Molecular Weight622.28 g/mol
Exact Mass622.00
IUPAC Name4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(C(O)O)c(C(O)O)c3F)c(F)c2F)c(F)c1C(=O)O
InChIInChI=1S/C22H8F10O10/c23-5-1(19(33)34)3(21(37)38)7(25)15(9(5)27)41-17-11(29)13(31)18(14(32)12(17)30)42-16-8(26)4(22(39)40)2(20(35)36)6(24)10(16)28/h19,21,33-34,37-38H,(H,35,36)(H,39,40)
InChIKeyNHWYKWGWRTVWQB-UHFFFAOYSA-N
XLogP4.03
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.28
LogP ≤ 54.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid?
The IUPAC name of 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid (CID 54112190) is 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid.
What is the SMILES notation for 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid?
The canonical SMILES for 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid is O=C(O)c1c(F)c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(C(O)O)c(C(O)O)c3F)c(F)c2F)c(F)c1C(=O)O.
What is the InChIKey of 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid?
The InChIKey is NHWYKWGWRTVWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F10O10/c23-5-1(19(33)34)3(21(37)38)7(25)15(9(5)27)41-17-11(29)13(31)18(14(32)12(17)30)42-16-8(26)4(22(39)40)2(20(35)36)6(24)10(16)28/h19,21,33-34,37-38H,(H,35,36)(H,39,40).
What are the key properties of 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid?
4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid has a molecular weight of 622.28 g/mol, XLogP of 4.03, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,4-bis(dihydroxymethyl)-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-3,5,6-trifluorophthalic acid is sourced from PubChem (CID 54112190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).