(2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane

C27H25ClF4O3S — CID 139781547

IUPAC(2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane
SMILESO=S(Cc1ccc(Cl)cc1)[C@H]1CC[C@H](/C=C/c2ccc3cc(OCC(F)(F)C(F)F)ccc3c2)OC1
InChIInChI=1S/C27H25ClF4O3S/c28-22-7-2-19(3-8-22)16-36(33)25-12-11-23(34-15-25)9-4-18-1-5-21-14-24(10-6-20(21)13-18)35-17-27(31,32)26(29)30/h1-10,13-14,23,25-26H,11-12,15-17H2/b9-4+/t23-,25-,36?/m0/s1
InChIKeyBHBCKIHWENORGZ-DOQPUPGSSA-N
MW541.01 g/mol
LogP7.28
Rot. Bonds9

About (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane

(2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane (PubChem CID 139781547) has the molecular formula C27H25ClF4O3S and a molecular weight of 541.01 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane
PubChem CID139781547
Molecular FormulaC27H25ClF4O3S
Molecular Weight541.01 g/mol
Exact Mass540.11
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane
SMILESO=S(Cc1ccc(Cl)cc1)[C@H]1CC[C@H](/C=C/c2ccc3cc(OCC(F)(F)C(F)F)ccc3c2)OC1
InChIInChI=1S/C27H25ClF4O3S/c28-22-7-2-19(3-8-22)16-36(33)25-12-11-23(34-15-25)9-4-18-1-5-21-14-24(10-6-20(21)13-18)35-17-27(31,32)26(29)30/h1-10,13-14,23,25-26H,11-12,15-17H2/b9-4+/t23-,25-,36?/m0/s1
InChIKeyBHBCKIHWENORGZ-DOQPUPGSSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane (CID 139781547) is (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane is O=S(Cc1ccc(Cl)cc1)[C@H]1CC[C@H](/C=C/c2ccc3cc(OCC(F)(F)C(F)F)ccc3c2)OC1.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane?
The InChIKey is BHBCKIHWENORGZ-DOQPUPGSSA-N. The full InChI is InChI=1S/C27H25ClF4O3S/c28-22-7-2-19(3-8-22)16-36(33)25-12-11-23(34-15-25)9-4-18-1-5-21-14-24(10-6-20(21)13-18)35-17-27(31,32)26(29)30/h1-10,13-14,23,25-26H,11-12,15-17H2/b9-4+/t23-,25-,36?/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane?
(2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane has a molecular weight of 541.01 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methylsulfinyl]-2-[(E)-2-[6-(2,2,3,3-tetrafluoropropoxy)naphthalen-2-yl]ethenyl]oxane is sourced from PubChem (CID 139781547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).