1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol

C38H45F3O8S3Si — CID 163673095

About 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol

1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol (PubChem CID 163673095) has the molecular formula C38H45F3O8S3Si and a molecular weight of 811.05 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol.

Molecular Properties

• Compound Name: 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
• PubChem CID: 163673095
• Molecular Formula: C38H45F3O8S3Si
• Molecular Weight: 811.05 g/mol
• Exact Mass: 810.20
• IUPAC Name: 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
• SMILES: C=C(CC(O)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.C=C(CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.CC(O)[Si](C)(C)c1ccccc1
• InChI: InChI=1S/C16H16O4S2.C12H13F3O3S.C10H16OSi/c1-13-8-10-16(11-9-13)22(19,20)14(2)12-21(17,18)15-6-4-3-5-7-15;1-8-3-5-10(6-4-8)19(17,18)9(2)7-11(16)12(13,14)15;1-9(11)12(2,3)10-7-5-4-6-8-10/h3-11H,2,12H2,1H3;3-6,11,16H,2,7H2,1H3;4-9,11H,1-3H3
• InChIKey: JEGUXOHALPVTFC-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 142.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.05
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol?

The IUPAC name of 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol (CID 163673095) is 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol.

What is the SMILES notation for 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol?

The canonical SMILES for 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol is C=C(CC(O)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.C=C(CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.CC(O)[Si](C)(C)c1ccccc1.

What is the InChIKey of 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol?

The InChIKey is JEGUXOHALPVTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S2.C12H13F3O3S.C10H16OSi/c1-13-8-10-16(11-9-13)22(19,20)14(2)12-21(17,18)15-6-4-3-5-7-15;1-8-3-5-10(6-4-8)19(17,18)9(2)7-11(16)12(13,14)15;1-9(11)12(2,3)10-7-5-4-6-8-10/h3-11H,2,12H2,1H3;3-6,11,16H,2,7H2,1H3;4-9,11H,1-3H3.

What are the key properties of 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol?

1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol has a molecular weight of 811.05 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol is sourced from PubChem (CID 163673095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).