[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate

C12H15F3O3S — CID 177440983

IUPAC[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CF)(CF)CF)cc1
InChIInChI=1S/C12H15F3O3S/c1-10-2-4-11(5-3-10)19(16,17)18-9-12(6-13,7-14)8-15/h2-5H,6-9H2,1H3
InChIKeyDLRRVSBIMZXKRY-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.60
Rot. Bonds7

About [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate

[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate (PubChem CID 177440983) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
PubChem CID177440983
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CF)(CF)CF)cc1
InChIInChI=1S/C12H15F3O3S/c1-10-2-4-11(5-3-10)19(16,17)18-9-12(6-13,7-14)8-15/h2-5H,6-9H2,1H3
InChIKeyDLRRVSBIMZXKRY-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
CID 87536862
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498
disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
CID 157496863
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
[2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate
CID 137499382

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate (CID 177440983) is [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(CF)(CF)CF)cc1.
What is the InChIKey of [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is DLRRVSBIMZXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-10-2-4-11(5-3-10)19(16,17)18-9-12(6-13,7-14)8-15/h2-5H,6-9H2,1H3.
What are the key properties of [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate?
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 296.31 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 177440983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).