[3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate

C20H21F3O4S — CID 165037768

IUPAC[3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(OCc3cc(F)c(F)c(F)c3)C2)cc1
InChIInChI=1S/C20H21F3O4S/c1-13-2-6-17(7-3-13)28(24,25)27-12-14-4-5-16(8-14)26-11-15-9-18(21)20(23)19(22)10-15/h2-3,6-7,9-10,14,16H,4-5,8,11-12H2,1H3
InChIKeyIFAIMJCHXNXMET-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.50
Rot. Bonds7

About [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate

[3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate (PubChem CID 165037768) has the molecular formula C20H21F3O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate
PubChem CID165037768
Molecular FormulaC20H21F3O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name[3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(OCc3cc(F)c(F)c(F)c3)C2)cc1
InChIInChI=1S/C20H21F3O4S/c1-13-2-6-17(7-3-13)28(24,25)27-12-14-4-5-16(8-14)26-11-15-9-18(21)20(23)19(22)10-15/h2-3,6-7,9-10,14,16H,4-5,8,11-12H2,1H3
InChIKeyIFAIMJCHXNXMET-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
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
2-(2-(Benzyloxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 14004864
6-Benzyloxy-4-methylhexyl 4-methylbenzenesulfonate
CID 14050796
4-[2-Methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid
CID 18679035
4-(Benzyloxy)butyl 4-methylbenzene-1-sulfonate
CID 3448994
[1-(4-Fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate
CID 13051654
2-(4-Fluorophenyl)-4-(tosyloxymethyl)tetrahydrofuran
CID 13151494

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate (CID 165037768) is [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC(OCc3cc(F)c(F)c(F)c3)C2)cc1.
What is the InChIKey of [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate?
The InChIKey is IFAIMJCHXNXMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4S/c1-13-2-6-17(7-3-13)28(24,25)27-12-14-4-5-16(8-14)26-11-15-9-18(21)20(23)19(22)10-15/h2-3,6-7,9-10,14,16H,4-5,8,11-12H2,1H3.
What are the key properties of [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate?
[3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate has a molecular weight of 414.45 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4,5-trifluorophenyl)methoxy]cyclopentyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 165037768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).