2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one

C19H26O3SSi — CID 134888314

IUPAC2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one
SMILESC=C=C(CC1(S(=O)(=O)c2ccccc2)CCCC1=O)C[Si](C)(C)C
InChIInChI=1S/C19H26O3SSi/c1-5-16(15-24(2,3)4)14-19(13-9-12-18(19)20)23(21,22)17-10-7-6-8-11-17/h6-8,10-11H,1,9,12-15H2,2-4H3
InChIKeyMIKBDIWWUWIKAV-UHFFFAOYSA-N
MW362.57 g/mol
LogP4.39
Rot. Bonds6

About 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one

2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one (PubChem CID 134888314) has the molecular formula C19H26O3SSi and a molecular weight of 362.57 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one
PubChem CID134888314
Molecular FormulaC19H26O3SSi
Molecular Weight362.57 g/mol
Exact Mass362.14
IUPAC Name2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one
SMILESC=C=C(CC1(S(=O)(=O)c2ccccc2)CCCC1=O)C[Si](C)(C)C
InChIInChI=1S/C19H26O3SSi/c1-5-16(15-24(2,3)4)14-19(13-9-12-18(19)20)23(21,22)17-10-7-6-8-11-17/h6-8,10-11H,1,9,12-15H2,2-4H3
InChIKeyMIKBDIWWUWIKAV-UHFFFAOYSA-N
XLogP4.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one (CID 134888314) is 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one is C=C=C(CC1(S(=O)(=O)c2ccccc2)CCCC1=O)C[Si](C)(C)C.
What is the InChIKey of 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one?
The InChIKey is MIKBDIWWUWIKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3SSi/c1-5-16(15-24(2,3)4)14-19(13-9-12-18(19)20)23(21,22)17-10-7-6-8-11-17/h6-8,10-11H,1,9,12-15H2,2-4H3.
What are the key properties of 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one?
2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one has a molecular weight of 362.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one is sourced from PubChem (CID 134888314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).