N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride

C22H44ClF2NO18S3 — CID 159720186

IUPACN,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride
SMILESCCN(CC)CC.COCC1COC(=O)O1.COS(C)(=O)=O.CS(=O)(=O)Cl.F.O=C1OCC(CF)O1.O=C1OCC(CO)O1.O=S=O
InChIInChI=1S/C6H15N.C5H8O4.C4H5FO3.C4H6O4.C2H6O3S.CH3ClO2S.FH.O2S/c1-4-7(5-2)6-3;1-7-2-4-3-8-5(6)9-4;2*5-1-3-2-7-4(6)8-3;1-5-6(2,3)4;1-5(2,3)4;;1-3-2/h4-6H2,1-3H3;4H,2-3H2,1H3;3H,1-2H2;3,5H,1-2H2;1-2H3;1H3;1H;
InChIKeyMZXYYWLTCFQRST-UHFFFAOYSA-N
MW780.23 g/mol
LogP0.78
Rot. Bonds8

About N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride

N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride (PubChem CID 159720186) has the molecular formula C22H44ClF2NO18S3 and a molecular weight of 780.23 g/mol. Its IUPAC name is N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride.

Molecular Properties

Compound NameN,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride
PubChem CID159720186
Molecular FormulaC22H44ClF2NO18S3
Molecular Weight780.23 g/mol
Exact Mass779.14
IUPAC NameN,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride
SMILESCCN(CC)CC.COCC1COC(=O)O1.COS(C)(=O)=O.CS(=O)(=O)Cl.F.O=C1OCC(CF)O1.O=C1OCC(CO)O1.O=S=O
InChIInChI=1S/C6H15N.C5H8O4.C4H5FO3.C4H6O4.C2H6O3S.CH3ClO2S.FH.O2S/c1-4-7(5-2)6-3;1-7-2-4-3-8-5(6)9-4;2*5-1-3-2-7-4(6)8-3;1-5-6(2,3)4;1-5(2,3)4;;1-3-2/h4-6H2,1-3H3;4H,2-3H2,1H3;3H,1-2H2;3,5H,1-2H2;1-2H3;1H3;1H;
InChIKeyMZXYYWLTCFQRST-UHFFFAOYSA-N
XLogP0.78
TPSA250.94 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride?
The IUPAC name of N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride (CID 159720186) is N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride.
What is the SMILES notation for N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride?
The canonical SMILES for N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride is CCN(CC)CC.COCC1COC(=O)O1.COS(C)(=O)=O.CS(=O)(=O)Cl.F.O=C1OCC(CF)O1.O=C1OCC(CO)O1.O=S=O.
What is the InChIKey of N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride?
The InChIKey is MZXYYWLTCFQRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C5H8O4.C4H5FO3.C4H6O4.C2H6O3S.CH3ClO2S.FH.O2S/c1-4-7(5-2)6-3;1-7-2-4-3-8-5(6)9-4;2*5-1-3-2-7-4(6)8-3;1-5-6(2,3)4;1-5(2,3)4;;1-3-2/h4-6H2,1-3H3;4H,2-3H2,1H3;3H,1-2H2;3,5H,1-2H2;1-2H3;1H3;1H;.
What are the key properties of N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride?
N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride has a molecular weight of 780.23 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;4-(fluoromethyl)-1,3-dioxolan-2-one;4-(hydroxymethyl)-1,3-dioxolan-2-one;methanesulfonyl chloride;4-(methoxymethyl)-1,3-dioxolan-2-one;methyl methanesulfonate;sulfur dioxide;hydrofluoride is sourced from PubChem (CID 159720186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).