4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane

C24H30ClFO3S — CID 158098161

IUPAC4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane
SMILESCC(C)(C)[S@@](=O)C[C@@H](CC1CCOCC1)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C24H30ClFO3S/c1-24(2,3)30(27)16-18(15-17-11-13-28-14-12-17)20-9-10-21(25)23(22(20)26)29-19-7-5-4-6-8-19/h4-10,17-18H,11-16H2,1-3H3/t18-,30+/m1/s1
InChIKeyFOXNNWVUDQGUSC-JJCDCTGGSA-N
MW453.02 g/mol
LogP6.72
Rot. Bonds7

About 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane

4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane (PubChem CID 158098161) has the molecular formula C24H30ClFO3S and a molecular weight of 453.02 g/mol. Its IUPAC name is 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane.

Molecular Properties

Compound Name4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane
PubChem CID158098161
Molecular FormulaC24H30ClFO3S
Molecular Weight453.02 g/mol
Exact Mass452.16
IUPAC Name4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane
SMILESCC(C)(C)[S@@](=O)C[C@@H](CC1CCOCC1)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C24H30ClFO3S/c1-24(2,3)30(27)16-18(15-17-11-13-28-14-12-17)20-9-10-21(25)23(22(20)26)29-19-7-5-4-6-8-19/h4-10,17-18H,11-16H2,1-3H3/t18-,30+/m1/s1
InChIKeyFOXNNWVUDQGUSC-JJCDCTGGSA-N
XLogP6.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane?
The IUPAC name of 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane (CID 158098161) is 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane.
What is the SMILES notation for 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane?
The canonical SMILES for 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane is CC(C)(C)[S@@](=O)C[C@@H](CC1CCOCC1)c1ccc(Cl)c(Oc2ccccc2)c1F.
What is the InChIKey of 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane?
The InChIKey is FOXNNWVUDQGUSC-JJCDCTGGSA-N. The full InChI is InChI=1S/C24H30ClFO3S/c1-24(2,3)30(27)16-18(15-17-11-13-28-14-12-17)20-9-10-21(25)23(22(20)26)29-19-7-5-4-6-8-19/h4-10,17-18H,11-16H2,1-3H3/t18-,30+/m1/s1.
What are the key properties of 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane?
4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane has a molecular weight of 453.02 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[(S)-tert-butylsulfinyl]-2-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]oxane is sourced from PubChem (CID 158098161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).