2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid

C31H16F15NO8S2 — CID 19430577

About 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid

2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid (PubChem CID 19430577) has the molecular formula C31H16F15NO8S2 and a molecular weight of 879.57 g/mol. Its IUPAC name is 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid
• PubChem CID: 19430577
• Molecular Formula: C31H16F15NO8S2
• Molecular Weight: 879.57 g/mol
• Exact Mass: 879.01
• IUPAC Name: 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid
• SMILES: COc1ccc(C(=O)O)c(Oc2ccc(C(F)(F)F)cc2N(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H16F15NO8S2/c1-54-19-3-4-22(26(48)49)25(13-19)55-24-5-2-14(27(32,33)34)12-23(24)47(56(50,51)20-8-15(28(35,36)37)6-16(9-20)29(38,39)40)57(52,53)21-10-17(30(41,42)43)7-18(11-21)31(44,45)46/h2-13H,1H3,(H,48,49)
• InChIKey: DTZZXQMOEJOGRY-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.57
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid?

The IUPAC name of 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid (CID 19430577) is 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid.

What is the SMILES notation for 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid?

The canonical SMILES for 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Oc2ccc(C(F)(F)F)cc2N(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid?

The InChIKey is DTZZXQMOEJOGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F15NO8S2/c1-54-19-3-4-22(26(48)49)25(13-19)55-24-5-2-14(27(32,33)34)12-23(24)47(56(50,51)20-8-15(28(35,36)37)6-16(9-20)29(38,39)40)57(52,53)21-10-17(30(41,42)43)7-18(11-21)31(44,45)46/h2-13H,1H3,(H,48,49).

What are the key properties of 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid?

2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid has a molecular weight of 879.57 g/mol, XLogP of 9.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 19430577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).