[2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate

C24H19ClF6O4S — CID 19700286

IUPAC[2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate
SMILESO=S(=O)(OC(c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F)c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H19ClF6O4S/c25-19-10-8-18(9-11-19)22(23(26,27)28,24(29,30)31)35-36(32,33)21-14-12-20(13-15-21)34-16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-15H,4,7,16H2
InChIKeyJULIKUZTWSPEOM-UHFFFAOYSA-N
MW552.92 g/mol
LogP7.08
Rot. Bonds9

About [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate

[2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate (PubChem CID 19700286) has the molecular formula C24H19ClF6O4S and a molecular weight of 552.92 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate
PubChem CID19700286
Molecular FormulaC24H19ClF6O4S
Molecular Weight552.92 g/mol
Exact Mass552.06
IUPAC Name[2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate
SMILESO=S(=O)(OC(c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F)c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H19ClF6O4S/c25-19-10-8-18(9-11-19)22(23(26,27)28,24(29,30)31)35-36(32,33)21-14-12-20(13-15-21)34-16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-15H,4,7,16H2
InChIKeyJULIKUZTWSPEOM-UHFFFAOYSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.92
LogP ≤ 57.08
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

4-[4-[(4-Chlorophenyl)methoxy]phenyl]sulfonylphenol
CID 6481349
[7-(4-Chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate
CID 166445020
1-Chloro-4-[[4-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
CID 6481345
[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate
CID 18625044
[2-(3-Ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate
CID 18625065
actinium;(Z)-4-[4-[2-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobut-2-en-2-ol
CID 22949889
3-(3-Methylphenoxy)propyl 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 57304562
1-[(4-Chlorosulfonylphenyl)methyl]-4-[2,2,4,4-tetrafluoro-5-[4-[(4-sulfinatochloranuidylphenyl)methyl]phenoxy]pentoxy]benzene
CID 58288777
Pentafluorophenyl 4-[(phenylmethyl)oxy]benzenesulfonate
CID 59007064
2-(4-Chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
CID 118432472
2-(4-Chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
CID 118432520
4-[4-[(2-Chloro-6-fluorophenyl)methoxy]phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 123399695

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate?
The IUPAC name of [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate (CID 19700286) is [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate.
What is the SMILES notation for [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate?
The canonical SMILES for [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate is O=S(=O)(OC(c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F)c1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate?
The InChIKey is JULIKUZTWSPEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF6O4S/c25-19-10-8-18(9-11-19)22(23(26,27)28,24(29,30)31)35-36(32,33)21-14-12-20(13-15-21)34-16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-15H,4,7,16H2.
What are the key properties of [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate?
[2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate has a molecular weight of 552.92 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-(3-phenylpropoxy)benzenesulfonate is sourced from PubChem (CID 19700286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).