1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene

C19H23FO2S — CID 102600138

IUPAC1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene
SMILESC[C@H]([C@@H](F)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H23FO2S/c1-14(18(20)15-8-6-5-7-9-15)23(21,22)17-12-10-16(11-13-17)19(2,3)4/h5-14,18H,1-4H3/t14-,18-/m1/s1
InChIKeySAJAGMIUXCYDFN-RDTXWAMCSA-N
MW334.46 g/mol
LogP4.86
Rot. Bonds4

About 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene

1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene (PubChem CID 102600138) has the molecular formula C19H23FO2S and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene
PubChem CID102600138
Molecular FormulaC19H23FO2S
Molecular Weight334.46 g/mol
Exact Mass334.14
IUPAC Name1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene
SMILESC[C@H]([C@@H](F)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H23FO2S/c1-14(18(20)15-8-6-5-7-9-15)23(21,22)17-12-10-16(11-13-17)19(2,3)4/h5-14,18H,1-4H3/t14-,18-/m1/s1
InChIKeySAJAGMIUXCYDFN-RDTXWAMCSA-N
XLogP4.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

SC-57666
CID 443373
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Etarotene
CID 6435463
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene?
The IUPAC name of 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene (CID 102600138) is 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene.
What is the SMILES notation for 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene?
The canonical SMILES for 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene is C[C@H]([C@@H](F)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene?
The InChIKey is SAJAGMIUXCYDFN-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H23FO2S/c1-14(18(20)15-8-6-5-7-9-15)23(21,22)17-12-10-16(11-13-17)19(2,3)4/h5-14,18H,1-4H3/t14-,18-/m1/s1.
What are the key properties of 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene?
1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene has a molecular weight of 334.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene is sourced from PubChem (CID 102600138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).