3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate

C20H42O6S2 — CID 10388643

IUPAC3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate
SMILESCCCCCCCCCCCCCCC(CCOS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C20H42O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-26-28(3,23)24)17-18-25-27(2,21)22/h20H,4-19H2,1-3H3
InChIKeyNOPDQVVVHKHWLB-UHFFFAOYSA-N
MW442.68 g/mol
LogP5.04
Rot. Bonds20

About 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate

3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate (PubChem CID 10388643) has the molecular formula C20H42O6S2 and a molecular weight of 442.68 g/mol. Its IUPAC name is 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate.

Molecular Properties

Compound Name3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate
PubChem CID10388643
Molecular FormulaC20H42O6S2
Molecular Weight442.68 g/mol
Exact Mass442.24
IUPAC Name3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate
SMILESCCCCCCCCCCCCCCC(CCOS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C20H42O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-26-28(3,23)24)17-18-25-27(2,21)22/h20H,4-19H2,1-3H3
InChIKeyNOPDQVVVHKHWLB-UHFFFAOYSA-N
XLogP5.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate?
The IUPAC name of 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate (CID 10388643) is 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate.
What is the SMILES notation for 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate?
The canonical SMILES for 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate is CCCCCCCCCCCCCCC(CCOS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate?
The InChIKey is NOPDQVVVHKHWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-26-28(3,23)24)17-18-25-27(2,21)22/h20H,4-19H2,1-3H3.
What are the key properties of 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate?
3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate has a molecular weight of 442.68 g/mol, XLogP of 5.04, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonyloxymethyl)heptadecyl methanesulfonate is sourced from PubChem (CID 10388643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).