(3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal

C23H36O3SSi — CID 44517966

IUPAC(3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal
SMILESCC(C)[Si](C#C[C@H](CC=O)CCCS(=O)(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C23H36O3SSi/c1-19(2)28(20(3)4,21(5)6)18-15-22(14-16-24)11-10-17-27(25,26)23-12-8-7-9-13-23/h7-9,12-13,16,19-22H,10-11,14,17H2,1-6H3/t22-/m0/s1
InChIKeyZYXCMMGHGRTPKO-QFIPXVFZSA-N
MW420.69 g/mol
LogP5.67
Rot. Bonds10

About (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal

(3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal (PubChem CID 44517966) has the molecular formula C23H36O3SSi and a molecular weight of 420.69 g/mol. Its IUPAC name is (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal.

Molecular Properties

Compound Name(3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal
PubChem CID44517966
Molecular FormulaC23H36O3SSi
Molecular Weight420.69 g/mol
Exact Mass420.22
IUPAC Name(3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal
SMILESCC(C)[Si](C#C[C@H](CC=O)CCCS(=O)(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C23H36O3SSi/c1-19(2)28(20(3)4,21(5)6)18-15-22(14-16-24)11-10-17-27(25,26)23-12-8-7-9-13-23/h7-9,12-13,16,19-22H,10-11,14,17H2,1-6H3/t22-/m0/s1
InChIKeyZYXCMMGHGRTPKO-QFIPXVFZSA-N
XLogP5.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3S)-8-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-6-enal
CID 10432506
(E)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal
CID 134848128
(Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal
CID 134848224
cis-(1S,2R)-1-(benzenesulfonyl)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclobutane-1-carbaldehyde
CID 134956394
4-Phenylsulfanyl-6-trimethylsilylhex-5-ynal
CID 138964382
(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal
CID 10428371
2-[2-(Benzenesulfonyl)ethyl]decanal
CID 10496232
4-(Benzenesulfonyl)-2-methylhept-6-enal
CID 142673693
3-(Benzenesulfonyl)-2-(1-methylcyclohexa-2,4-dien-1-yl)propanal
CID 151141773
3-(Benzenesulfonyl)-4-methylpentanal
CID 12241607
3-(Benzenesulfonyl)-3,4-dimethylpentanal
CID 12241613
2-(Benzenesulfonyl)-1-{2-[(trimethylsilyl)methyl]cyclopropyl}propan-1-one
CID 13213448

Frequently Asked Questions

What is the IUPAC name of (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal?
The IUPAC name of (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal (CID 44517966) is (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal.
What is the SMILES notation for (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal?
The canonical SMILES for (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal is CC(C)[Si](C#C[C@H](CC=O)CCCS(=O)(=O)c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal?
The InChIKey is ZYXCMMGHGRTPKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H36O3SSi/c1-19(2)28(20(3)4,21(5)6)18-15-22(14-16-24)11-10-17-27(25,26)23-12-8-7-9-13-23/h7-9,12-13,16,19-22H,10-11,14,17H2,1-6H3/t22-/m0/s1.
What are the key properties of (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal?
(3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal has a molecular weight of 420.69 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(benzenesulfonyl)-3-[2-tri(propan-2-yl)silylethynyl]hexanal is sourced from PubChem (CID 44517966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).