2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate

C10H20O7S2 — CID 122492131

IUPAC2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)CCCC1(CCOS(C)(=O)=O)OCCO1
InChIInChI=1S/C10H20O7S2/c1-18(11,12)9-3-4-10(15-7-8-16-10)5-6-17-19(2,13)14/h3-9H2,1-2H3
InChIKeyKLDNXABNLKZMEK-UHFFFAOYSA-N
MW316.40 g/mol
LogP-0.08
Rot. Bonds8

About 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate

2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate (PubChem CID 122492131) has the molecular formula C10H20O7S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate
PubChem CID122492131
Molecular FormulaC10H20O7S2
Molecular Weight316.40 g/mol
Exact Mass316.07
IUPAC Name2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)CCCC1(CCOS(C)(=O)=O)OCCO1
InChIInChI=1S/C10H20O7S2/c1-18(11,12)9-3-4-10(15-7-8-16-10)5-6-17-19(2,13)14/h3-9H2,1-2H3
InChIKeyKLDNXABNLKZMEK-UHFFFAOYSA-N
XLogP-0.08
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate (CID 122492131) is 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate is CS(=O)(=O)CCCC1(CCOS(C)(=O)=O)OCCO1.
What is the InChIKey of 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate?
The InChIKey is KLDNXABNLKZMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O7S2/c1-18(11,12)9-3-4-10(15-7-8-16-10)5-6-17-19(2,13)14/h3-9H2,1-2H3.
What are the key properties of 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate?
2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate has a molecular weight of 316.40 g/mol, XLogP of -0.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylsulfonylpropyl)-1,3-dioxolan-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 122492131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).