(2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate

C23H21F3O4S — CID 154384713

IUPAC(2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(OC(c2ccccc2)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H21F3O4S/c1-17-12-14-20(15-13-17)31(27,28)29-16-21(23(24,25)26)30-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21-22H,16H2,1H3
InChIKeyFUVGUTFTMVIWST-UHFFFAOYSA-N
MW450.48 g/mol
LogP5.44
Rot. Bonds8

About (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate

(2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate (PubChem CID 154384713) has the molecular formula C23H21F3O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate
PubChem CID154384713
Molecular FormulaC23H21F3O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name(2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(OC(c2ccccc2)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H21F3O4S/c1-17-12-14-20(15-13-17)31(27,28)29-16-21(23(24,25)26)30-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21-22H,16H2,1H3
InChIKeyFUVGUTFTMVIWST-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
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 (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate (CID 154384713) is (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(OC(c2ccccc2)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate?
The InChIKey is FUVGUTFTMVIWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4S/c1-17-12-14-20(15-13-17)31(27,28)29-16-21(23(24,25)26)30-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21-22H,16H2,1H3.
What are the key properties of (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate?
(2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate has a molecular weight of 450.48 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzhydryloxy-3,3,3-trifluoropropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 154384713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).