[(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate

C19H17F7O4S — CID 134879004

IUPAC[(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](CC(F)(F)C(F)(F)C(F)(F)F)OCc2ccccc2)cc1
InChIInChI=1S/C19H17F7O4S/c1-13-7-9-15(10-8-13)31(27,28)30-16(29-12-14-5-3-2-4-6-14)11-17(20,21)18(22,23)19(24,25)26/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyVSRJRECUKOKEMZ-INIZCTEOSA-N
MW474.39 g/mol
LogP5.47
Rot. Bonds9

About [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate

[(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate (PubChem CID 134879004) has the molecular formula C19H17F7O4S and a molecular weight of 474.39 g/mol. Its IUPAC name is [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate
PubChem CID134879004
Molecular FormulaC19H17F7O4S
Molecular Weight474.39 g/mol
Exact Mass474.07
IUPAC Name[(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](CC(F)(F)C(F)(F)C(F)(F)F)OCc2ccccc2)cc1
InChIInChI=1S/C19H17F7O4S/c1-13-7-9-15(10-8-13)31(27,28)30-16(29-12-14-5-3-2-4-6-14)11-17(20,21)18(22,23)19(24,25)26/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyVSRJRECUKOKEMZ-INIZCTEOSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(Pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate
CID 2775939
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
OTs-C6-OBn
CID 15525438
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
3-Benzyloxypropyl p-toluenesulfonate
CID 85592909
[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate
CID 10861309
[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl] methanesulfonate
CID 10869815
[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl] 4-methylbenzenesulfonate
CID 10915364

Frequently Asked Questions

What is the IUPAC name of [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate (CID 134879004) is [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](CC(F)(F)C(F)(F)C(F)(F)F)OCc2ccccc2)cc1.
What is the InChIKey of [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate?
The InChIKey is VSRJRECUKOKEMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F7O4S/c1-13-7-9-15(10-8-13)31(27,28)30-16(29-12-14-5-3-2-4-6-14)11-17(20,21)18(22,23)19(24,25)26/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate?
[(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate has a molecular weight of 474.39 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3,3,4,4,5,5,5-heptafluoro-1-phenylmethoxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134879004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).