[(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane

C24H43F2O5PSSi — CID 11027949

IUPAC[(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane
SMILESCCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C24H43F2O5PSSi/c1-10-29-32(27,30-11-2)24(25,26)23(17-33(28)22-15-13-12-14-16-22)21(9)31-34(18(3)4,19(5)6)20(7)8/h12-16,18-21,23H,10-11,17H2,1-9H3/t21-,23?,33?/m0/s1
InChIKeyQRFVIPMNDJYPJE-ZTCPLNRISA-N
MW540.73 g/mol
LogP7.85
Rot. Bonds15

About [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane

[(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 11027949) has the molecular formula C24H43F2O5PSSi and a molecular weight of 540.73 g/mol. Its IUPAC name is [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane
PubChem CID11027949
Molecular FormulaC24H43F2O5PSSi
Molecular Weight540.73 g/mol
Exact Mass540.23
IUPAC Name[(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane
SMILESCCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C24H43F2O5PSSi/c1-10-29-32(27,30-11-2)24(25,26)23(17-33(28)22-15-13-12-14-16-22)21(9)31-34(18(3)4,19(5)6)20(7)8/h12-16,18-21,23H,10-11,17H2,1-9H3/t21-,23?,33?/m0/s1
InChIKeyQRFVIPMNDJYPJE-ZTCPLNRISA-N
XLogP7.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane (CID 11027949) is [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane is CCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is QRFVIPMNDJYPJE-ZTCPLNRISA-N. The full InChI is InChI=1S/C24H43F2O5PSSi/c1-10-29-32(27,30-11-2)24(25,26)23(17-33(28)22-15-13-12-14-16-22)21(9)31-34(18(3)4,19(5)6)20(7)8/h12-16,18-21,23H,10-11,17H2,1-9H3/t21-,23?,33?/m0/s1.
What are the key properties of [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane?
[(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 540.73 g/mol, XLogP of 7.85, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(benzenesulfinylmethyl)-4-diethoxyphosphoryl-4,4-difluorobutan-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11027949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).