(4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one

C16H18O4S — CID 10542705

IUPAC(4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one
SMILESCC(C)=C1C(=O)OC(C)(C)/C1=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-11(2)14-13(16(3,4)20-15(14)17)10-21(18,19)12-8-6-5-7-9-12/h5-10H,1-4H3/b13-10+
InChIKeyAMCXSNRMTOEGTN-JLHYYAGUSA-N
MW306.38 g/mol
LogP3.02
Rot. Bonds2

About (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one

(4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one (PubChem CID 10542705) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one.

Molecular Properties

Compound Name(4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one
PubChem CID10542705
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one
SMILESCC(C)=C1C(=O)OC(C)(C)/C1=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-11(2)14-13(16(3,4)20-15(14)17)10-21(18,19)12-8-6-5-7-9-12/h5-10H,1-4H3/b13-10+
InChIKeyAMCXSNRMTOEGTN-JLHYYAGUSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-[2-(benzenesulfonyl)acetyl]-5,10-dimethyl-7-propan-2-ylheptalene-2-carboxylate
CID 12109954
tert-Butyl 2-((phenylsulfonyl)methyl)acrylate
CID 10978917
(3Z)-3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 9951481
(E)-5,5-Dimethyl-3-[1-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)methylidene]dihydrofuran-2-one
CID 15383986
3-[(4-Fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54093764
3-[2-(Fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 54157684
3-[(3-Fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54569791
(3E)-3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 88251584
(3E)-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 141919846
(3Z)-3-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 141919848
(3E)-3-[(3-fluorocyclohexa-2,4-dien-1-yl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 141919849
4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
CID 10355562

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one?
The IUPAC name of (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one (CID 10542705) is (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one.
What is the SMILES notation for (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one?
The canonical SMILES for (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one is CC(C)=C1C(=O)OC(C)(C)/C1=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one?
The InChIKey is AMCXSNRMTOEGTN-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H18O4S/c1-11(2)14-13(16(3,4)20-15(14)17)10-21(18,19)12-8-6-5-7-9-12/h5-10H,1-4H3/b13-10+.
What are the key properties of (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one?
(4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one has a molecular weight of 306.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(benzenesulfonylmethylidene)-5,5-dimethyl-3-propan-2-ylideneoxolan-2-one is sourced from PubChem (CID 10542705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).