4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one

C22H26O4SSi — CID 68817882

IUPAC4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one
SMILESCCCCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)O[Si](C)(C)C2=O)cc1
InChIInChI=1S/C22H26O4SSi/c1-5-6-7-16-8-10-17(11-9-16)20-21(26-28(3,4)22(20)23)18-12-14-19(15-13-18)27(2,24)25/h8-15H,5-7H2,1-4H3
InChIKeyFGNGJULRHBSSIP-UHFFFAOYSA-N
MW414.60 g/mol
LogP4.64
Rot. Bonds6

About 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one

4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one (PubChem CID 68817882) has the molecular formula C22H26O4SSi and a molecular weight of 414.60 g/mol. Its IUPAC name is 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one.

Molecular Properties

Compound Name4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one
PubChem CID68817882
Molecular FormulaC22H26O4SSi
Molecular Weight414.60 g/mol
Exact Mass414.13
IUPAC Name4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one
SMILESCCCCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)O[Si](C)(C)C2=O)cc1
InChIInChI=1S/C22H26O4SSi/c1-5-6-7-16-8-10-17(11-9-16)20-21(26-28(3,4)22(20)23)18-12-14-19(15-13-18)27(2,24)25/h8-15H,5-7H2,1-4H3
InChIKeyFGNGJULRHBSSIP-UHFFFAOYSA-N
XLogP4.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one?
The IUPAC name of 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one (CID 68817882) is 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one.
What is the SMILES notation for 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one?
The canonical SMILES for 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one is CCCCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)O[Si](C)(C)C2=O)cc1.
What is the InChIKey of 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one?
The InChIKey is FGNGJULRHBSSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4SSi/c1-5-6-7-16-8-10-17(11-9-16)20-21(26-28(3,4)22(20)23)18-12-14-19(15-13-18)27(2,24)25/h8-15H,5-7H2,1-4H3.
What are the key properties of 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one?
4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one has a molecular weight of 414.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)oxasilol-3-one is sourced from PubChem (CID 68817882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).