1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene

C21H34O4S — CID 44521254

IUPAC1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene
SMILESC/C=C/C(C)C(CC(OC(C)C)OC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O4S/c1-8-9-18(7)20(14-21(24-15(2)3)25-16(4)5)26(22,23)19-12-10-17(6)11-13-19/h8-13,15-16,18,20-21H,14H2,1-7H3/b9-8+
InChIKeyNVPCDANOIVUBPD-CMDGGOBGSA-N
MW382.57 g/mol
LogP4.92
Rot. Bonds10

About 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene

1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene (PubChem CID 44521254) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene
PubChem CID44521254
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene
SMILESC/C=C/C(C)C(CC(OC(C)C)OC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O4S/c1-8-9-18(7)20(14-21(24-15(2)3)25-16(4)5)26(22,23)19-12-10-17(6)11-13-19/h8-13,15-16,18,20-21H,14H2,1-7H3/b9-8+
InChIKeyNVPCDANOIVUBPD-CMDGGOBGSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
(2,2-Diethoxyethyl)(p-tolyl)sulfane
CID 7015317
1-(3,3-Dimethoxypropylsulfonyl)-4-methylbenzene
CID 10901308
[(3R)-4-(1-ethoxyethoxy)-3-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
CID 13826506
1-[1-Fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
CID 134875906
1-[5-(2,2-Dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene
CID 11132409
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene (CID 44521254) is 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene is C/C=C/C(C)C(CC(OC(C)C)OC(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene?
The InChIKey is NVPCDANOIVUBPD-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H34O4S/c1-8-9-18(7)20(14-21(24-15(2)3)25-16(4)5)26(22,23)19-12-10-17(6)11-13-19/h8-13,15-16,18,20-21H,14H2,1-7H3/b9-8+.
What are the key properties of 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene?
1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene has a molecular weight of 382.57 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene is sourced from PubChem (CID 44521254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).