(4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one

C20H30O4SSi — CID 101066897

IUPAC(4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
SMILESCC(C)[Si](O[C@@H]1C=C(S(=O)(=O)c2ccccc2)C(=O)C1)(C(C)C)C(C)C
InChIInChI=1S/C20H30O4SSi/c1-14(2)26(15(3)4,16(5)6)24-17-12-19(21)20(13-17)25(22,23)18-10-8-7-9-11-18/h7-11,13-17H,12H2,1-6H3/t17-/m0/s1
InChIKeyOKBOZURPQLVDJZ-KRWDZBQOSA-N
MW394.61 g/mol
LogP4.88
Rot. Bonds7

About (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one

(4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one (PubChem CID 101066897) has the molecular formula C20H30O4SSi and a molecular weight of 394.61 g/mol. Its IUPAC name is (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
PubChem CID101066897
Molecular FormulaC20H30O4SSi
Molecular Weight394.61 g/mol
Exact Mass394.16
IUPAC Name(4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
SMILESCC(C)[Si](O[C@@H]1C=C(S(=O)(=O)c2ccccc2)C(=O)C1)(C(C)C)C(C)C
InChIInChI=1S/C20H30O4SSi/c1-14(2)26(15(3)4,16(5)6)24-17-12-19(21)20(13-17)25(22,23)18-10-8-7-9-11-18/h7-11,13-17H,12H2,1-6H3/t17-/m0/s1
InChIKeyOKBOZURPQLVDJZ-KRWDZBQOSA-N
XLogP4.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.88
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

[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 340333
4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one
CID 11102994
(4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 11110960
[(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate
CID 13174097
[(1R,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] methanesulfonate
CID 21628657
(1r)-(3-Benzenesulfonylcyclohepta-2,4-dienyloxy)-trimethylsilane
CID 10471395
(4R,5R,6R)-(+)-2-Benzenesulfonyl-4-(t-butyldimethylsilyloxy)-5,6-dimethyl-2-cyclohexen-1-one
CID 11036671
(4R,6R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylcyclohex-2-en-1-one
CID 53809347
[3-(Benzenesulfonyl)cyclohepta-2,4-dien-1-yl]oxy-trimethylsilane
CID 68866653
[2-(Benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 5133448
(4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 10675445
(E,2R,7R)-3-(benzenesulfonyl)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethylnon-5-en-4-one
CID 10698264

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one?
The IUPAC name of (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one (CID 101066897) is (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one.
What is the SMILES notation for (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one?
The canonical SMILES for (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one is CC(C)[Si](O[C@@H]1C=C(S(=O)(=O)c2ccccc2)C(=O)C1)(C(C)C)C(C)C.
What is the InChIKey of (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one?
The InChIKey is OKBOZURPQLVDJZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30O4SSi/c1-14(2)26(15(3)4,16(5)6)24-17-12-19(21)20(13-17)25(22,23)18-10-8-7-9-11-18/h7-11,13-17H,12H2,1-6H3/t17-/m0/s1.
What are the key properties of (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one?
(4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one has a molecular weight of 394.61 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(benzenesulfonyl)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one is sourced from PubChem (CID 101066897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).