tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate

C27H28ClFO3S — CID 57342647

IUPACtert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](CC(=O)OC(C)(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClFO3S/c1-18-9-15-21(16-10-18)33(31)24-8-6-5-7-22(24)26(29)23(17-25(30)32-27(2,3)4)19-11-13-20(28)14-12-19/h5-16,23,26H,17H2,1-4H3/t23-,26+,33+/m1/s1
InChIKeyGJSUIPNWCFGNTF-VEWAMZQOSA-N
MW487.04 g/mol
LogP7.34
Rot. Bonds7

About tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate

tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate (PubChem CID 57342647) has the molecular formula C27H28ClFO3S and a molecular weight of 487.04 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate
PubChem CID57342647
Molecular FormulaC27H28ClFO3S
Molecular Weight487.04 g/mol
Exact Mass486.14
IUPAC Nametert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](CC(=O)OC(C)(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClFO3S/c1-18-9-15-21(16-10-18)33(31)24-8-6-5-7-22(24)26(29)23(17-25(30)32-27(2,3)4)19-11-13-20(28)14-12-19/h5-16,23,26H,17H2,1-4H3/t23-,26+,33+/m1/s1
InChIKeyGJSUIPNWCFGNTF-VEWAMZQOSA-N
XLogP7.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.04
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate with MolForge

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Related Compounds

(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
CID 135061588
1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene
CID 57342300
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
tert-butyl (3R,4R)-4-(benzylideneamino)-4-(4-methylphenyl)-3-phenylbutanoate
CID 101029468
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate
CID 101029474
tert-butyl 2-(2-chlorophenyl)sulfinylacetate
CID 154977999
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
CID 135060994
tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
CID 11132146

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate?
The IUPAC name of tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate (CID 57342647) is tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate?
The canonical SMILES for tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate is Cc1ccc([S@](=O)c2ccccc2[C@H](F)[C@H](CC(=O)OC(C)(C)C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate?
The InChIKey is GJSUIPNWCFGNTF-VEWAMZQOSA-N. The full InChI is InChI=1S/C27H28ClFO3S/c1-18-9-15-21(16-10-18)33(31)24-8-6-5-7-22(24)26(29)23(17-25(30)32-27(2,3)4)19-11-13-20(28)14-12-19/h5-16,23,26H,17H2,1-4H3/t23-,26+,33+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate?
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate has a molecular weight of 487.04 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate is sourced from PubChem (CID 57342647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).