3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate

C17H16ClF3O4S — CID 57304562

IUPAC3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(OCCCOS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H16ClF3O4S/c1-12-4-2-5-14(10-12)24-8-3-9-25-26(22,23)16-11-13(17(19,20)21)6-7-15(16)18/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyJHLQJWNFYIWSJN-UHFFFAOYSA-N
MW408.83 g/mol
LogP4.84
Rot. Bonds7

About 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate

3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate (PubChem CID 57304562) has the molecular formula C17H16ClF3O4S and a molecular weight of 408.83 g/mol. Its IUPAC name is 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate
PubChem CID57304562
Molecular FormulaC17H16ClF3O4S
Molecular Weight408.83 g/mol
Exact Mass408.04
IUPAC Name3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate
SMILESCc1cccc(OCCCOS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C17H16ClF3O4S/c1-12-4-2-5-14(10-12)24-8-3-9-25-26(22,23)16-11-13(17(19,20)21)6-7-15(16)18/h2,4-7,10-11H,3,8-9H2,1H3
InChIKeyJHLQJWNFYIWSJN-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-(4-Chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate
CID 166445020
[2-(4-Chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate
CID 19700286
[3-(3-Oxopropoxy)phenyl]methyl 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 54411334
3-[3-(2-Chloro-5-trifluoromethylphenylsulfonyloxy)-5-methylphenoxy]propanol
CID 57132325
2-Phenoxybutan-2-yl 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 57179099
3-[3-(2-Chloro-5-trifluoromethylphenylsulfonyloxy)-5-methyl-phenoxy]propionaldehyde
CID 57284155
[2-(3-Methylphenoxy)-3-oxopropyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 57291517
[3-(1-Hydroxypropoxy)-5-methylphenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 88307976
[3-Methyl-5-(1-oxopropan-2-yloxy)phenyl] 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 88308137
3-Chloro-5-(trifluoromethoxy)benzyl 4-methylbenzenesulfonate
CID 118110559
2-[(4-Chlorophenoxy)methyl]-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432424
[3-Methyl-3-[3-(trifluoromethyl)phenoxy]butyl] 4-methylbenzenesulfonate
CID 139638722

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate (CID 57304562) is 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate is Cc1cccc(OCCCOS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
The InChIKey is JHLQJWNFYIWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3O4S/c1-12-4-2-5-14(10-12)24-8-3-9-25-26(22,23)16-11-13(17(19,20)21)6-7-15(16)18/h2,4-7,10-11H,3,8-9H2,1H3.
What are the key properties of 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate?
3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate has a molecular weight of 408.83 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 57304562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).