2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid

C18H17F3O4S — CID 14442107

IUPAC2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3O4S/c19-18(20,21)15-4-1-5-16(12-15)26(24,25)10-2-3-13-6-8-14(9-7-13)11-17(22)23/h1,4-9,12H,2-3,10-11H2,(H,22,23)
InChIKeyLWVYMPUWZNRZFR-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.74
Rot. Bonds7

About 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid

2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid (PubChem CID 14442107) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid
PubChem CID14442107
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F3O4S/c19-18(20,21)15-4-1-5-16(12-15)26(24,25)10-2-3-13-6-8-14(9-7-13)11-17(22)23/h1,4-9,12H,2-3,10-11H2,(H,22,23)
InChIKeyLWVYMPUWZNRZFR-UHFFFAOYSA-N
XLogP3.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid (CID 14442107) is 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid is O=C(O)Cc1ccc(CCCS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid?
The InChIKey is LWVYMPUWZNRZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4S/c19-18(20,21)15-4-1-5-16(12-15)26(24,25)10-2-3-13-6-8-14(9-7-13)11-17(22)23/h1,4-9,12H,2-3,10-11H2,(H,22,23).
What are the key properties of 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid?
2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid has a molecular weight of 386.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]acetic acid is sourced from PubChem (CID 14442107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).