3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid

C21H14F3NO5S2 — CID 167548509

IUPAC3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(C#N)s1
InChIInChI=1S/C21H14F3NO5S2/c1-30-17-6-2-12(20(26)27)9-19(17)32(28,29)11-13-8-14(21(22,23)24)3-5-16(13)18-7-4-15(10-25)31-18/h2-9H,11H2,1H3,(H,26,27)
InChIKeyCCJCXJQUJBBCJN-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.99
Rot. Bonds6

About 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid

3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid (PubChem CID 167548509) has the molecular formula C21H14F3NO5S2 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
PubChem CID167548509
Molecular FormulaC21H14F3NO5S2
Molecular Weight481.47 g/mol
Exact Mass481.03
IUPAC Name3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(C#N)s1
InChIInChI=1S/C21H14F3NO5S2/c1-30-17-6-2-12(20(26)27)9-19(17)32(28,29)11-13-8-14(21(22,23)24)3-5-16(13)18-7-4-15(10-25)31-18/h2-9H,11H2,1H3,(H,26,27)
InChIKeyCCJCXJQUJBBCJN-UHFFFAOYSA-N
XLogP4.99
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid (CID 167548509) is 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cc1cc(C(F)(F)F)ccc1-c1ccc(C#N)s1.
What is the InChIKey of 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
The InChIKey is CCJCXJQUJBBCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO5S2/c1-30-17-6-2-12(20(26)27)9-19(17)32(28,29)11-13-8-14(21(22,23)24)3-5-16(13)18-7-4-15(10-25)31-18/h2-9H,11H2,1H3,(H,26,27).
What are the key properties of 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid?
3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid has a molecular weight of 481.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-methoxybenzoic acid is sourced from PubChem (CID 167548509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).