1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate

C25H20F3NO5S2 — CID 162568202

IUPAC1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(C(=O)[s+]3cccc3C(=O)[O-])cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C25H20F3NO5S2/c1-24(2,3)16-6-4-7-18(14-16)36(33,34)29-19-10-9-17(25(26,27)28)12-15(19)13-20(29)23(32)35-11-5-8-21(35)22(30)31/h4-14H,1-3H3
InChIKeyJNADREKACALZNV-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.00
Rot. Bonds5

About 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate

1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate (PubChem CID 162568202) has the molecular formula C25H20F3NO5S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate
PubChem CID162568202
Molecular FormulaC25H20F3NO5S2
Molecular Weight535.57 g/mol
Exact Mass535.07
IUPAC Name1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate
SMILESCC(C)(C)c1cccc(S(=O)(=O)n2c(C(=O)[s+]3cccc3C(=O)[O-])cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C25H20F3NO5S2/c1-24(2,3)16-6-4-7-18(14-16)36(33,34)29-19-10-9-17(25(26,27)28)12-15(19)13-20(29)23(32)35-11-5-8-21(35)22(30)31/h4-14H,1-3H3
InChIKeyJNADREKACALZNV-UHFFFAOYSA-N
XLogP5.00
TPSA96.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70664529
2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 70662876
3-[1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]-2-methylbenzoic acid
CID 151258479
4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid
CID 71059626
methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate
CID 44600156
1-[2-methyl-5-(trifluoromethyl)indol-1-yl]ethanone
CID 72547489
5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 154079979
1-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]ethanone
CID 117121465
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
CID 81218082
1-(3-tert-butylphenyl)sulfonylaziridine
CID 89308656
2-benzyl-1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indole
CID 141293462

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate?
The IUPAC name of 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate (CID 162568202) is 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate.
What is the SMILES notation for 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate?
The canonical SMILES for 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate is CC(C)(C)c1cccc(S(=O)(=O)n2c(C(=O)[s+]3cccc3C(=O)[O-])cc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate?
The InChIKey is JNADREKACALZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO5S2/c1-24(2,3)16-6-4-7-18(14-16)36(33,34)29-19-10-9-17(25(26,27)28)12-15(19)13-20(29)23(32)35-11-5-8-21(35)22(30)31/h4-14H,1-3H3.
What are the key properties of 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate?
1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate has a molecular weight of 535.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate is sourced from PubChem (CID 162568202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).