[4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane

C31H46F2O4S2Si — CID 58380960

IUPAC[4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)S(=O)CC(C(F)S(=O)(=O)c1ccccc1)C1(c2ccc(F)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C31H46F2O4S2Si/c1-29(2,3)38(34)22-27(28(33)39(35,36)26-12-10-9-11-13-26)31(23-14-16-24(32)17-15-23)20-18-25(19-21-31)37-40(7,8)30(4,5)6/h9-17,25,27-28H,18-22H2,1-8H3
InChIKeyOZSGHVVIHZMKCC-UHFFFAOYSA-N
MW612.92 g/mol
LogP7.96
Rot. Bonds9

About [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane

[4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 58380960) has the molecular formula C31H46F2O4S2Si and a molecular weight of 612.92 g/mol. Its IUPAC name is [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID58380960
Molecular FormulaC31H46F2O4S2Si
Molecular Weight612.92 g/mol
Exact Mass612.26
IUPAC Name[4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)S(=O)CC(C(F)S(=O)(=O)c1ccccc1)C1(c2ccc(F)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C31H46F2O4S2Si/c1-29(2,3)38(34)22-27(28(33)39(35,36)26-12-10-9-11-13-26)31(23-14-16-24(32)17-15-23)20-18-25(19-21-31)37-40(7,8)30(4,5)6/h9-17,25,27-28H,18-22H2,1-8H3
InChIKeyOZSGHVVIHZMKCC-UHFFFAOYSA-N
XLogP7.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.92
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[tert-butyl(dimethyl)silyl]oxy-1-phenylcyclodecan-1-ol
CID 22319875
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
CID 160745300
[9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252741
[(1S,3R,5R)-9-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252771
(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 70475423
(6R)-5,5-bis(benzenesulfonyl)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]piperidin-2-one
CID 45113491
[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 11966399
4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,1-dicarboxylic acid
CID 175981383
[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 56958713
(1S,2R,4aR,5R)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 100916860
(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 10839384
[3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate
CID 21396533

Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane (CID 58380960) is [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane is CC(C)(C)S(=O)CC(C(F)S(=O)(=O)c1ccccc1)C1(c2ccc(F)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is OZSGHVVIHZMKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2O4S2Si/c1-29(2,3)38(34)22-27(28(33)39(35,36)26-12-10-9-11-13-26)31(23-14-16-24(32)17-15-23)20-18-25(19-21-31)37-40(7,8)30(4,5)6/h9-17,25,27-28H,18-22H2,1-8H3.
What are the key properties of [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane?
[4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 612.92 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58380960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).