5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid

C25H22F3NO5S — CID 51030487

IUPAC5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)o3)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C25H22F3NO5S/c1-24(2,3)16-5-4-6-20(13-16)35(32,33)29-18(14-19-8-10-22(34-19)23(30)31)12-15-11-17(25(26,27)28)7-9-21(15)29/h4-13H,14H2,1-3H3,(H,30,31)
InChIKeyTZGSLWYXBFXORX-UHFFFAOYSA-N
MW505.51 g/mol
LogP6.08
Rot. Bonds5

About 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid

5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid (PubChem CID 51030487) has the molecular formula C25H22F3NO5S and a molecular weight of 505.51 g/mol. Its IUPAC name is 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid
PubChem CID51030487
Molecular FormulaC25H22F3NO5S
Molecular Weight505.51 g/mol
Exact Mass505.12
IUPAC Name5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)o3)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C25H22F3NO5S/c1-24(2,3)16-5-4-6-20(13-16)35(32,33)29-18(14-19-8-10-22(34-19)23(30)31)12-15-11-17(25(26,27)28)7-9-21(15)29/h4-13H,14H2,1-3H3,(H,30,31)
InChIKeyTZGSLWYXBFXORX-UHFFFAOYSA-N
XLogP6.08
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid (CID 51030487) is 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid is CC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3ccc(C(=O)O)o3)cc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid?
The InChIKey is TZGSLWYXBFXORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO5S/c1-24(2,3)16-5-4-6-20(13-16)35(32,33)29-18(14-19-8-10-22(34-19)23(30)31)12-15-11-17(25(26,27)28)7-9-21(15)29/h4-13H,14H2,1-3H3,(H,30,31).
What are the key properties of 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid?
5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid has a molecular weight of 505.51 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 51030487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).