[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate

C17H17F3O4S — CID 15078085

IUPAC[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H17F3O4S/c1-25(21,22)23-12-11-16(13-5-3-2-4-6-13)24-15-9-7-14(8-10-15)17(18,19)20/h2-10,16H,11-12H2,1H3/t16-/m1/s1
InChIKeyNHCVVODTTXSAFR-MRXNPFEDSA-N
MW374.38 g/mol
LogP4.19
Rot. Bonds7

About [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate

[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate (PubChem CID 15078085) has the molecular formula C17H17F3O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate
PubChem CID15078085
Molecular FormulaC17H17F3O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Name[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H17F3O4S/c1-25(21,22)23-12-11-16(13-5-3-2-4-6-13)24-15-9-7-14(8-10-15)17(18,19)20/h2-10,16H,11-12H2,1H3/t16-/m1/s1
InChIKeyNHCVVODTTXSAFR-MRXNPFEDSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 54.19
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

Sodium nonoxynol-1 sulfate
CID 18724656
(3-((4-(2-Methoxyethyl)phenoxy)methyl)phenyl)boronic acid
CID 16218054
7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(3-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017345
7-(2-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017346
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
5-(4-Benzyloxy-phenyl)-pentanesulfonyl fluoride
CID 44128291
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
4-(4-Phenylmethoxyphenoxy)butane-1-sulfonyl fluoride
CID 71452048
6-(4-Propan-2-yloxyphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729380
1-Benzyl-4-(3-propoxypropoxy)benzene
CID 14353109
1-Benzyl-4-heptoxybenzene
CID 14353132

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate?
The IUPAC name of [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate (CID 15078085) is [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate.
What is the SMILES notation for [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate?
The canonical SMILES for [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate is CS(=O)(=O)OCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate?
The InChIKey is NHCVVODTTXSAFR-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17F3O4S/c1-25(21,22)23-12-11-16(13-5-3-2-4-6-13)24-15-9-7-14(8-10-15)17(18,19)20/h2-10,16H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate?
[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate has a molecular weight of 374.38 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate is sourced from PubChem (CID 15078085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).