4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid

C16H14FNO4S — CID 54765492

IUPAC4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C(=O)O)c(F)c1)C(=O)O
InChIInChI=1S/C16H14FNO4S/c1-16(2,15(21)22)23-13-5-6-18-8-11(13)9-3-4-10(14(19)20)12(17)7-9/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyMHKQYMXPCMTQIX-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.54
Rot. Bonds5

About 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid

4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid (PubChem CID 54765492) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid
PubChem CID54765492
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C(=O)O)c(F)c1)C(=O)O
InChIInChI=1S/C16H14FNO4S/c1-16(2,15(21)22)23-13-5-6-18-8-11(13)9-3-4-10(14(19)20)12(17)7-9/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyMHKQYMXPCMTQIX-UHFFFAOYSA-N
XLogP3.54
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid (CID 54765492) is 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid is CC(C)(Sc1ccncc1-c1ccc(C(=O)O)c(F)c1)C(=O)O.
What is the InChIKey of 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid?
The InChIKey is MHKQYMXPCMTQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-16(2,15(21)22)23-13-5-6-18-8-11(13)9-3-4-10(14(19)20)12(17)7-9/h3-8H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid?
4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 54765492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).