tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate

C24H31FO3S — CID 57342651

IUPACtert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate
SMILESCCC[C@@H](CC(=O)OC(C)(C)C)[C@@H](F)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H31FO3S/c1-6-9-18(16-22(26)28-24(3,4)5)23(25)20-10-7-8-11-21(20)29(27)19-14-12-17(2)13-15-19/h7-8,10-15,18,23H,6,9,16H2,1-5H3/t18-,23+,29-/m0/s1
InChIKeyDWGLTPOSJNZIEE-AFPDSDBBSA-N
MW418.57 g/mol
LogP6.32
Rot. Bonds8

About tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate

tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate (PubChem CID 57342651) has the molecular formula C24H31FO3S and a molecular weight of 418.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate
PubChem CID57342651
Molecular FormulaC24H31FO3S
Molecular Weight418.57 g/mol
Exact Mass418.20
IUPAC Nametert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate
SMILESCCC[C@@H](CC(=O)OC(C)(C)C)[C@@H](F)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C24H31FO3S/c1-6-9-18(16-22(26)28-24(3,4)5)23(25)20-10-7-8-11-21(20)29(27)19-14-12-17(2)13-15-19/h7-8,10-15,18,23H,6,9,16H2,1-5H3/t18-,23+,29-/m0/s1
InChIKeyDWGLTPOSJNZIEE-AFPDSDBBSA-N
XLogP6.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate with MolForge

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Related Compounds

{5-Fluoro-2-[(4-isopropylphenyl)sulfanyl]phenyl}acetic acid
CID 826460
2-[6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]-3H-inden-1-yl]acetate
CID 72199338
3-(3-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)oxolan-2-one
CID 9975893
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
2-(4-Fluoro-2-{[4-(propan-2-yl)phenyl]sulfanyl}phenyl)acetic acid
CID 826817
5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
2-[5-Fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
CID 6947731
2-[4-Fluoro-2-(4-propan-2-ylphenyl)sulfanylphenyl]acetate
CID 6947847
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
CID 16755364
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate?
The IUPAC name of tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate (CID 57342651) is tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate?
The canonical SMILES for tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate is CCC[C@@H](CC(=O)OC(C)(C)C)[C@@H](F)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate?
The InChIKey is DWGLTPOSJNZIEE-AFPDSDBBSA-N. The full InChI is InChI=1S/C24H31FO3S/c1-6-9-18(16-22(26)28-24(3,4)5)23(25)20-10-7-8-11-21(20)29(27)19-14-12-17(2)13-15-19/h7-8,10-15,18,23H,6,9,16H2,1-5H3/t18-,23+,29-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate?
tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate has a molecular weight of 418.57 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(R)-fluoro-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]hexanoate is sourced from PubChem (CID 57342651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).