5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid

C18H16FNO4S — CID 59596770

IUPAC5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H16FNO4S/c1-11(2)12-3-6-14(7-4-12)25(23,24)20-10-16(18(21)22)15-9-13(19)5-8-17(15)20/h3-11H,1-2H3,(H,21,22)
InChIKeyYOSPNXROJIWTQQ-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.84
Rot. Bonds4

About 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid

5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid (PubChem CID 59596770) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid
PubChem CID59596770
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)n2cc(C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H16FNO4S/c1-11(2)12-3-6-14(7-4-12)25(23,24)20-10-16(18(21)22)15-9-13(19)5-8-17(15)20/h3-11H,1-2H3,(H,21,22)
InChIKeyYOSPNXROJIWTQQ-UHFFFAOYSA-N
XLogP3.84
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid (CID 59596770) is 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid is CC(C)c1ccc(S(=O)(=O)n2cc(C(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid?
The InChIKey is YOSPNXROJIWTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-11(2)12-3-6-14(7-4-12)25(23,24)20-10-16(18(21)22)15-9-13(19)5-8-17(15)20/h3-11H,1-2H3,(H,21,22).
What are the key properties of 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid?
5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-propan-2-ylphenyl)sulfonylindole-3-carboxylic acid is sourced from PubChem (CID 59596770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).