4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane

C48H96O4S — CID 70809132

IUPAC4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCC(CCCCS(C)(=O)=O)O1
InChIInChI=1S/C48H96O4S/c1-39(2)20-14-22-41(5)24-16-26-43(7)28-18-30-45(9)33-35-48(51-38-47(52-48)32-12-13-37-53(11,49)50)36-34-46(10)31-19-29-44(8)27-17-25-42(6)23-15-21-40(3)4/h39-47H,12-38H2,1-11H3
InChIKeyWEEGBGDUJBBMIL-UHFFFAOYSA-N
MW769.36 g/mol
LogP15.02
Rot. Bonds35

About 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane

4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane (PubChem CID 70809132) has the molecular formula C48H96O4S and a molecular weight of 769.36 g/mol. Its IUPAC name is 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane
PubChem CID70809132
Molecular FormulaC48H96O4S
Molecular Weight769.36 g/mol
Exact Mass768.70
IUPAC Name4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCC(CCCCS(C)(=O)=O)O1
InChIInChI=1S/C48H96O4S/c1-39(2)20-14-22-41(5)24-16-26-43(7)28-18-30-45(9)33-35-48(51-38-47(52-48)32-12-13-37-53(11,49)50)36-34-46(10)31-19-29-44(8)27-17-25-42(6)23-15-21-40(3)4/h39-47H,12-38H2,1-11H3
InChIKeyWEEGBGDUJBBMIL-UHFFFAOYSA-N
XLogP15.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.36
LogP ≤ 515.02
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane?
The IUPAC name of 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane (CID 70809132) is 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane.
What is the SMILES notation for 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane?
The canonical SMILES for 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane is CC(C)CCCC(C)CCCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCC(CCCCS(C)(=O)=O)O1.
What is the InChIKey of 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane?
The InChIKey is WEEGBGDUJBBMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96O4S/c1-39(2)20-14-22-41(5)24-16-26-43(7)28-18-30-45(9)33-35-48(51-38-47(52-48)32-12-13-37-53(11,49)50)36-34-46(10)31-19-29-44(8)27-17-25-42(6)23-15-21-40(3)4/h39-47H,12-38H2,1-11H3.
What are the key properties of 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane?
4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane has a molecular weight of 769.36 g/mol, XLogP of 15.02, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylbutyl)-2,2-bis(3,7,11,15-tetramethylhexadecyl)-1,3-dioxolane is sourced from PubChem (CID 70809132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).