[1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate

C18H21FO5S — CID 13051654

IUPAC[1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCOC(OC)(c1ccc(F)cc1)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21FO5S/c1-13-5-11-17(12-6-13)25(20,21)24-14(2)18(22-3,23-4)15-7-9-16(19)10-8-15/h5-12,14H,1-4H3
InChIKeyKUYQEBCDDODNNP-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.37
Rot. Bonds7

About [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate

[1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 13051654) has the molecular formula C18H21FO5S and a molecular weight of 368.43 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate
PubChem CID13051654
Molecular FormulaC18H21FO5S
Molecular Weight368.43 g/mol
Exact Mass368.11
IUPAC Name[1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCOC(OC)(c1ccc(F)cc1)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21FO5S/c1-13-5-11-17(12-6-13)25(20,21)24-14(2)18(22-3,23-4)15-7-9-16(19)10-8-15/h5-12,14H,1-4H3
InChIKeyKUYQEBCDDODNNP-UHFFFAOYSA-N
XLogP3.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
(r)-1-(4-Fluorophenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 87403006
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
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
OTs-C6-OBn
CID 15525438
1-(2,3,4,5,6-Pentafluorophenyl)ethyl 4-methylbenzenesulfonate
CID 19995416
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate (CID 13051654) is [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate is COC(OC)(c1ccc(F)cc1)C(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is KUYQEBCDDODNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO5S/c1-13-5-11-17(12-6-13)25(20,21)24-14(2)18(22-3,23-4)15-7-9-16(19)10-8-15/h5-12,14H,1-4H3.
What are the key properties of [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate?
[1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 368.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13051654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).