6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid

C23H13F6NO5S — CID 155521917

IUPAC6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H13F6NO5S/c24-16-6-14(7-17(11-16)35-22(25)26)12-4-5-13-9-20(21(31)32)30(19(13)8-12)36(33,34)18-3-1-2-15(10-18)23(27,28)29/h1-11,22H,(H,31,32)
InChIKeyNUNKTCTZZRZGKJ-UHFFFAOYSA-N
MW529.41 g/mol
LogP6.00
Rot. Bonds6

About 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid

6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid (PubChem CID 155521917) has the molecular formula C23H13F6NO5S and a molecular weight of 529.41 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid
PubChem CID155521917
Molecular FormulaC23H13F6NO5S
Molecular Weight529.41 g/mol
Exact Mass529.04
IUPAC Name6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H13F6NO5S/c24-16-6-14(7-17(11-16)35-22(25)26)12-4-5-13-9-20(21(31)32)30(19(13)8-12)36(33,34)18-3-1-2-15(10-18)23(27,28)29/h1-11,22H,(H,31,32)
InChIKeyNUNKTCTZZRZGKJ-UHFFFAOYSA-N
XLogP6.00
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid?
The IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid (CID 155521917) is 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid.
What is the SMILES notation for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid?
The canonical SMILES for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid is O=C(O)c1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid?
The InChIKey is NUNKTCTZZRZGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F6NO5S/c24-16-6-14(7-17(11-16)35-22(25)26)12-4-5-13-9-20(21(31)32)30(19(13)8-12)36(33,34)18-3-1-2-15(10-18)23(27,28)29/h1-11,22H,(H,31,32).
What are the key properties of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid?
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid has a molecular weight of 529.41 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole-2-carboxylic acid is sourced from PubChem (CID 155521917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).