tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane

C25H33ClF2O5SSi — CID 67006376

IUPACtert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane
SMILESCC(CCO[Si](C)(C)C(C)(C)C)OC1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H33ClF2O5SSi/c1-16(13-14-32-35(5,6)25(2,3)4)33-21-15-31-23-20(28)12-11-19(27)22(23)24(21)34(29,30)18-9-7-17(26)8-10-18/h7-12,16,21,24H,13-15H2,1-6H3/t16?,21?,24-/m0/s1
InChIKeyNDVYLUDAIZIRGO-NXWRJRFDSA-N
MW547.14 g/mol
LogP6.71
Rot. Bonds8

About tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane

tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane (PubChem CID 67006376) has the molecular formula C25H33ClF2O5SSi and a molecular weight of 547.14 g/mol. Its IUPAC name is tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane
PubChem CID67006376
Molecular FormulaC25H33ClF2O5SSi
Molecular Weight547.14 g/mol
Exact Mass546.15
IUPAC Nametert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane
SMILESCC(CCO[Si](C)(C)C(C)(C)C)OC1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H33ClF2O5SSi/c1-16(13-14-32-35(5,6)25(2,3)4)33-21-15-31-23-20(28)12-11-19(27)22(23)24(21)34(29,30)18-9-7-17(26)8-10-18/h7-12,16,21,24H,13-15H2,1-6H3/t16?,21?,24-/m0/s1
InChIKeyNDVYLUDAIZIRGO-NXWRJRFDSA-N
XLogP6.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.14
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane (CID 67006376) is tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane is CC(CCO[Si](C)(C)C(C)(C)C)OC1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane?
The InChIKey is NDVYLUDAIZIRGO-NXWRJRFDSA-N. The full InChI is InChI=1S/C25H33ClF2O5SSi/c1-16(13-14-32-35(5,6)25(2,3)4)33-21-15-31-23-20(28)12-11-19(27)22(23)24(21)34(29,30)18-9-7-17(26)8-10-18/h7-12,16,21,24H,13-15H2,1-6H3/t16?,21?,24-/m0/s1.
What are the key properties of tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane?
tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane has a molecular weight of 547.14 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[(4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]oxy]butoxy]-dimethylsilane is sourced from PubChem (CID 67006376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).