ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate

C16H22F2O3S — CID 10958527

IUPACethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate
SMILESCCCCCC(S(=O)c1ccccc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C16H22F2O3S/c1-3-5-7-12-14(16(17,18)15(19)21-4-2)22(20)13-10-8-6-9-11-13/h6,8-11,14H,3-5,7,12H2,1-2H3
InChIKeyASFGLQJRJFXRMM-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.94
Rot. Bonds9

About ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate

ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate (PubChem CID 10958527) has the molecular formula C16H22F2O3S and a molecular weight of 332.41 g/mol. Its IUPAC name is ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate
PubChem CID10958527
Molecular FormulaC16H22F2O3S
Molecular Weight332.41 g/mol
Exact Mass332.13
IUPAC Nameethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate
SMILESCCCCCC(S(=O)c1ccccc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C16H22F2O3S/c1-3-5-7-12-14(16(17,18)15(19)21-4-2)22(20)13-10-8-6-9-11-13/h6,8-11,14H,3-5,7,12H2,1-2H3
InChIKeyASFGLQJRJFXRMM-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzenesulfinyl)-2-methylpropanoate
CID 14906951
2,2-difluoro-3-hydroxy-1-phenyloctan-1-one
CID 86073360
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (4S)-4-amino-2,2-difluorodecanoate
CID 71741834
ethyl 3-ethyl-2,2-difluoro-4-iodononanoate
CID 153324128
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate
CID 171243650
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl 2,2-difluoro-4-iodo-3-methylundecanoate
CID 153324362
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate?
The IUPAC name of ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate (CID 10958527) is ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate.
What is the SMILES notation for ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate?
The canonical SMILES for ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate is CCCCCC(S(=O)c1ccccc1)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate?
The InChIKey is ASFGLQJRJFXRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O3S/c1-3-5-7-12-14(16(17,18)15(19)21-4-2)22(20)13-10-8-6-9-11-13/h6,8-11,14H,3-5,7,12H2,1-2H3.
What are the key properties of ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate?
ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate has a molecular weight of 332.41 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate is sourced from PubChem (CID 10958527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).