2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid

C11H11F3O4S2 — CID 116615991

IUPAC2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CCSC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4S2/c12-11(13,14)19-5-6-20(17,18)9-3-1-8(2-4-9)7-10(15)16/h1-4H,5-7H2,(H,15,16)
InChIKeyBMDBBCIBKUYIPF-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.34
Rot. Bonds6

About 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid

2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid (PubChem CID 116615991) has the molecular formula C11H11F3O4S2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid
PubChem CID116615991
Molecular FormulaC11H11F3O4S2
Molecular Weight328.33 g/mol
Exact Mass328.01
IUPAC Name2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CCSC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4S2/c12-11(13,14)19-5-6-20(17,18)9-3-1-8(2-4-9)7-10(15)16/h1-4H,5-7H2,(H,15,16)
InChIKeyBMDBBCIBKUYIPF-UHFFFAOYSA-N
XLogP2.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
CID 115942726
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
2-[4-[4-(3-methoxypropylsulfonyl)phenyl]phenyl]acetic acid
CID 58150647
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[4-(2-piperazin-1-ylethylsulfonyl)phenyl]acetic acid
CID 58754957
2-fluoro-3-methyl-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616539
2-chloro-3-fluoro-5-[2-(trifluoromethylsulfanyl)ethylsulfonyl]benzoic acid
CID 116616541
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
2-[4-[(2-fluoro-2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 146137544
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid (CID 116615991) is 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)CCSC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid?
The InChIKey is BMDBBCIBKUYIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S2/c12-11(13,14)19-5-6-20(17,18)9-3-1-8(2-4-9)7-10(15)16/h1-4H,5-7H2,(H,15,16).
What are the key properties of 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid?
2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid has a molecular weight of 328.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethylsulfanyl)ethylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 116615991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).