2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid

C17H17FO2S — CID 826817

IUPAC2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
SMILESCC(C)c1ccc(Sc2cc(F)ccc2CC(=O)O)cc1
InChIInChI=1S/C17H17FO2S/c1-11(2)12-4-7-15(8-5-12)21-16-10-14(18)6-3-13(16)9-17(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChIKeyUCCBKHXVPJAIEI-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.73
Rot. Bonds5

About 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid

2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid (PubChem CID 826817) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
PubChem CID826817
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Name2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid
SMILESCC(C)c1ccc(Sc2cc(F)ccc2CC(=O)O)cc1
InChIInChI=1S/C17H17FO2S/c1-11(2)12-4-7-15(8-5-12)21-16-10-14(18)6-3-13(16)9-17(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChIKeyUCCBKHXVPJAIEI-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid (CID 826817) is 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid is CC(C)c1ccc(Sc2cc(F)ccc2CC(=O)O)cc1.
What is the InChIKey of 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid?
The InChIKey is UCCBKHXVPJAIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-11(2)12-4-7-15(8-5-12)21-16-10-14(18)6-3-13(16)9-17(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid?
2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid has a molecular weight of 304.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 826817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).