[(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate

C17H16ClF3O4S — CID 139975867

IUPAC[(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](Oc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3O4S/c1-26(22,23)24-10-9-16(25-15-7-5-14(18)6-8-15)12-3-2-4-13(11-12)17(19,20)21/h2-8,11,16H,9-10H2,1H3/t16-/m0/s1
InChIKeyIUDMTQDKGABSAE-INIZCTEOSA-N
MW408.83 g/mol
LogP4.85
Rot. Bonds7

About [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate

[(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate (PubChem CID 139975867) has the molecular formula C17H16ClF3O4S and a molecular weight of 408.83 g/mol. Its IUPAC name is [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
PubChem CID139975867
Molecular FormulaC17H16ClF3O4S
Molecular Weight408.83 g/mol
Exact Mass408.04
IUPAC Name[(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](Oc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3O4S/c1-26(22,23)24-10-9-16(25-15-7-5-14(18)6-8-15)12-3-2-4-13(11-12)17(19,20)21/h2-8,11,16H,9-10H2,1H3/t16-/m0/s1
InChIKeyIUDMTQDKGABSAE-INIZCTEOSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 54.85
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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Related Compounds

1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 42867935
2-(4-chlorophenoxy)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 115766334
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 59713024
(2R)-2-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541246
4-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 64718997
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850671
CID 87618291
CID 87618291
1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
CID 12697049
N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide
CID 59485820
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 3058750

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The IUPAC name of [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate (CID 139975867) is [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate.
What is the SMILES notation for [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The canonical SMILES for [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate is CS(=O)(=O)OCC[C@H](Oc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The InChIKey is IUDMTQDKGABSAE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16ClF3O4S/c1-26(22,23)24-10-9-16(25-15-7-5-14(18)6-8-15)12-3-2-4-13(11-12)17(19,20)21/h2-8,11,16H,9-10H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
[(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate has a molecular weight of 408.83 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate is sourced from PubChem (CID 139975867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).