4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane

C18H28O4S — CID 70577575

IUPAC4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane
SMILESCCCCCCC(C)S(=O)(=O)c1ccc(C2OCOC2C)cc1
InChIInChI=1S/C18H28O4S/c1-4-5-6-7-8-14(2)23(19,20)17-11-9-16(10-12-17)18-15(3)21-13-22-18/h9-12,14-15,18H,4-8,13H2,1-3H3
InChIKeyYEVLQQMCERUULG-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.25
Rot. Bonds8

About 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane

4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane (PubChem CID 70577575) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane
PubChem CID70577575
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Name4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane
SMILESCCCCCCC(C)S(=O)(=O)c1ccc(C2OCOC2C)cc1
InChIInChI=1S/C18H28O4S/c1-4-5-6-7-8-14(2)23(19,20)17-11-9-16(10-12-17)18-15(3)21-13-22-18/h9-12,14-15,18H,4-8,13H2,1-3H3
InChIKeyYEVLQQMCERUULG-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
azanium dodecan-2-yl sulfate
CID 141333110
potassium octan-2-yl sulfate
CID 101286744
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
2-methylsulfonyloctane
CID 121274607
sodium 4-(2-methylundecyl)benzenesulfonate
CID 101088280
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064
sodium 5-methylpentadecan-6-yl sulfate
CID 118576675

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane?
The IUPAC name of 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane (CID 70577575) is 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane.
What is the SMILES notation for 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane?
The canonical SMILES for 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane is CCCCCCC(C)S(=O)(=O)c1ccc(C2OCOC2C)cc1.
What is the InChIKey of 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane?
The InChIKey is YEVLQQMCERUULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-4-5-6-7-8-14(2)23(19,20)17-11-9-16(10-12-17)18-15(3)21-13-22-18/h9-12,14-15,18H,4-8,13H2,1-3H3.
What are the key properties of 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane?
4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane has a molecular weight of 340.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4-octan-2-ylsulfonylphenyl)-1,3-dioxolane is sourced from PubChem (CID 70577575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).