4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid

C20H17F4NO4S2 — CID 66907586

IUPAC4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(CCCCC(F)(F)F)c2cc3ccccc3s2)c(F)c1
InChIInChI=1S/C20H17F4NO4S2/c21-15-11-14(19(26)27)7-8-17(15)31(28,29)25(10-4-3-9-20(22,23)24)18-12-13-5-1-2-6-16(13)30-18/h1-2,5-8,11-12H,3-4,9-10H2,(H,26,27)
InChIKeyQJNKGVNFLNFPRN-UHFFFAOYSA-N
MW475.49 g/mol
LogP5.67
Rot. Bonds8

About 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid

4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid (PubChem CID 66907586) has the molecular formula C20H17F4NO4S2 and a molecular weight of 475.49 g/mol. Its IUPAC name is 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid
PubChem CID66907586
Molecular FormulaC20H17F4NO4S2
Molecular Weight475.49 g/mol
Exact Mass475.05
IUPAC Name4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(CCCCC(F)(F)F)c2cc3ccccc3s2)c(F)c1
InChIInChI=1S/C20H17F4NO4S2/c21-15-11-14(19(26)27)7-8-17(15)31(28,29)25(10-4-3-9-20(22,23)24)18-12-13-5-1-2-6-16(13)30-18/h1-2,5-8,11-12H,3-4,9-10H2,(H,26,27)
InChIKeyQJNKGVNFLNFPRN-UHFFFAOYSA-N
XLogP5.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid (CID 66907586) is 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)N(CCCCC(F)(F)F)c2cc3ccccc3s2)c(F)c1.
What is the InChIKey of 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid?
The InChIKey is QJNKGVNFLNFPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO4S2/c21-15-11-14(19(26)27)7-8-17(15)31(28,29)25(10-4-3-9-20(22,23)24)18-12-13-5-1-2-6-16(13)30-18/h1-2,5-8,11-12H,3-4,9-10H2,(H,26,27).
What are the key properties of 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid?
4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid has a molecular weight of 475.49 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzothiophen-2-yl(5,5,5-trifluoropentyl)sulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 66907586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).