4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid

C29H16F8O6S — CID 126650276

IUPAC4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1
InChIInChI=1S/C29H16F8O6S/c30-22-23(31)25(33)27(26(34)24(22)32)43-44(40,41)16-6-8-19-18(9-10-42-21(19)12-16)17-7-5-15(29(35,36)37)11-20(17)13-1-3-14(4-2-13)28(38)39/h1-8,11-12,18H,9-10H2,(H,38,39)
InChIKeyXHZNLRKQUHRWHT-UHFFFAOYSA-N
MW644.49 g/mol
LogP7.45
Rot. Bonds6

About 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid

4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 126650276) has the molecular formula C29H16F8O6S and a molecular weight of 644.49 g/mol. Its IUPAC name is 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
PubChem CID126650276
Molecular FormulaC29H16F8O6S
Molecular Weight644.49 g/mol
Exact Mass644.05
IUPAC Name4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1
InChIInChI=1S/C29H16F8O6S/c30-22-23(31)25(33)27(26(34)24(22)32)43-44(40,41)16-6-8-19-18(9-10-42-21(19)12-16)17-7-5-15(29(35,36)37)11-20(17)13-1-3-14(4-2-13)28(38)39/h1-8,11-12,18H,9-10H2,(H,38,39)
InChIKeyXHZNLRKQUHRWHT-UHFFFAOYSA-N
XLogP7.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.49
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid (CID 126650276) is 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1.
What is the InChIKey of 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is XHZNLRKQUHRWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F8O6S/c30-22-23(31)25(33)27(26(34)24(22)32)43-44(40,41)16-6-8-19-18(9-10-42-21(19)12-16)17-7-5-15(29(35,36)37)11-20(17)13-1-3-14(4-2-13)28(38)39/h1-8,11-12,18H,9-10H2,(H,38,39).
What are the key properties of 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid?
4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 644.49 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 126650276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).