[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate

C21H25FO4S — CID 154713336

IUPAC[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H]([C@@H](F)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25FO4S/c1-15(23)26-14-19(20(22)16-8-6-5-7-9-16)27(24,25)18-12-10-17(11-13-18)21(2,3)4/h5-13,19-20H,14H2,1-4H3/t19-,20+/m1/s1
InChIKeyWJLRCYCQWTXBKS-UXHICEINSA-N
MW392.49 g/mol
LogP4.40
Rot. Bonds6

About [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate

[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate (PubChem CID 154713336) has the molecular formula C21H25FO4S and a molecular weight of 392.49 g/mol. Its IUPAC name is [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
PubChem CID154713336
Molecular FormulaC21H25FO4S
Molecular Weight392.49 g/mol
Exact Mass392.15
IUPAC Name[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
SMILESCC(=O)OC[C@H]([C@@H](F)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25FO4S/c1-15(23)26-14-19(20(22)16-8-6-5-7-9-16)27(24,25)18-12-10-17(11-13-18)21(2,3)4/h5-13,19-20H,14H2,1-4H3/t19-,20+/m1/s1
InChIKeyWJLRCYCQWTXBKS-UXHICEINSA-N
XLogP4.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
2-Fluoro-2-(4-phenylphenyl)sulfonylacetic acid
CID 515127
Methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
CID 13050540
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
CID 57392235
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
(R)-3-fluoro-3-phenyl-8-tosyloctan-1-ol
CID 138375715
(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
CID 154713335
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol
CID 154713337
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
2-(4-Methylsulfonylphenyl)ethyl acetate
CID 152432827

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate?
The IUPAC name of [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate (CID 154713336) is [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate.
What is the SMILES notation for [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate?
The canonical SMILES for [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate is CC(=O)OC[C@H]([C@@H](F)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate?
The InChIKey is WJLRCYCQWTXBKS-UXHICEINSA-N. The full InChI is InChI=1S/C21H25FO4S/c1-15(23)26-14-19(20(22)16-8-6-5-7-9-16)27(24,25)18-12-10-17(11-13-18)21(2,3)4/h5-13,19-20H,14H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate?
[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate has a molecular weight of 392.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate is sourced from PubChem (CID 154713336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).