[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate

C17H17F3O4S — CID 134930965

IUPAC[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17F3O4S/c1-12-5-7-16(8-6-12)25(22,23)24-11-15(21)10-13-3-2-4-14(9-13)17(18,19)20/h2-9,15,21H,10-11H2,1H3/t15-/m0/s1
InChIKeyMOOKBTZWIOHPCW-HNNXBMFYSA-N
MW374.38 g/mol
LogP3.32
Rot. Bonds6

About [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate (PubChem CID 134930965) has the molecular formula C17H17F3O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate
PubChem CID134930965
Molecular FormulaC17H17F3O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Name[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H17F3O4S/c1-12-5-7-16(8-6-12)25(22,23)24-11-15(21)10-13-3-2-4-14(9-13)17(18,19)20/h2-9,15,21H,10-11H2,1H3/t15-/m0/s1
InChIKeyMOOKBTZWIOHPCW-HNNXBMFYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate (CID 134930965) is [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate?
The InChIKey is MOOKBTZWIOHPCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17F3O4S/c1-12-5-7-16(8-6-12)25(22,23)24-11-15(21)10-13-3-2-4-14(9-13)17(18,19)20/h2-9,15,21H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate has a molecular weight of 374.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134930965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).