2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid

C9H7F3O4S — CID 170999310

IUPAC2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(O)c1ccc(OC(F)(F)F)c(S)c1
InChIInChI=1S/C9H7F3O4S/c10-9(11,12)16-5-2-1-4(3-6(5)17)7(13)8(14)15/h1-3,7,13,17H,(H,14,15)
InChIKeyRIDYSCINBXGXST-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.99
Rot. Bonds3

About 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid

2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 170999310) has the molecular formula C9H7F3O4S and a molecular weight of 268.21 g/mol. Its IUPAC name is 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid
PubChem CID170999310
Molecular FormulaC9H7F3O4S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Name2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(O)c1ccc(OC(F)(F)F)c(S)c1
InChIInChI=1S/C9H7F3O4S/c10-9(11,12)16-5-2-1-4(3-6(5)17)7(13)8(14)15/h1-3,7,13,17H,(H,14,15)
InChIKeyRIDYSCINBXGXST-UHFFFAOYSA-N
XLogP1.99
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170997689
2-hydroxy-2-[3-(2-oxopropyl)-4-(trifluoromethoxy)phenyl]acetic acid
CID 134658013
2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657995
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
2-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-hydroxyacetic acid
CID 118835656
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-(trifluoromethoxy)-5-(trifluoromethyl)benzenethiol
CID 170999264
2-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-hydroxyacetic acid
CID 118818733
3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 170999358
2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 166815793
2-hydroxy-2-[2-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998296

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid (CID 170999310) is 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid is O=C(O)C(O)c1ccc(OC(F)(F)F)c(S)c1.
What is the InChIKey of 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is RIDYSCINBXGXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S/c10-9(11,12)16-5-2-1-4(3-6(5)17)7(13)8(14)15/h1-3,7,13,17H,(H,14,15).
What are the key properties of 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid?
2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 268.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 170999310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).