1,3-dioxolan-2-one;methyl cycloheptanesulfonate

C11H20O6S — CID 175524178

IUPAC1,3-dioxolan-2-one;methyl cycloheptanesulfonate
SMILESCOS(=O)(=O)C1CCCCCC1.O=C1OCCO1
InChIInChI=1S/C8H16O3S.C3H4O3/c1-11-12(9,10)8-6-4-2-3-5-7-8;4-3-5-1-2-6-3/h8H,2-7H2,1H3;1-2H2
InChIKeyMXEIYVXVECYPQY-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.84
Rot. Bonds2

About 1,3-dioxolan-2-one;methyl cycloheptanesulfonate

1,3-dioxolan-2-one;methyl cycloheptanesulfonate (PubChem CID 175524178) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 1,3-dioxolan-2-one;methyl cycloheptanesulfonate.

Molecular Properties

Compound Name1,3-dioxolan-2-one;methyl cycloheptanesulfonate
PubChem CID175524178
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name1,3-dioxolan-2-one;methyl cycloheptanesulfonate
SMILESCOS(=O)(=O)C1CCCCCC1.O=C1OCCO1
InChIInChI=1S/C8H16O3S.C3H4O3/c1-11-12(9,10)8-6-4-2-3-5-7-8;4-3-5-1-2-6-3/h8H,2-7H2,1H3;1-2H2
InChIKeyMXEIYVXVECYPQY-UHFFFAOYSA-N
XLogP1.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3-dioxolan-2-one;methyl cycloheptanesulfonate?
The IUPAC name of 1,3-dioxolan-2-one;methyl cycloheptanesulfonate (CID 175524178) is 1,3-dioxolan-2-one;methyl cycloheptanesulfonate.
What is the SMILES notation for 1,3-dioxolan-2-one;methyl cycloheptanesulfonate?
The canonical SMILES for 1,3-dioxolan-2-one;methyl cycloheptanesulfonate is COS(=O)(=O)C1CCCCCC1.O=C1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-one;methyl cycloheptanesulfonate?
The InChIKey is MXEIYVXVECYPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S.C3H4O3/c1-11-12(9,10)8-6-4-2-3-5-7-8;4-3-5-1-2-6-3/h8H,2-7H2,1H3;1-2H2.
What are the key properties of 1,3-dioxolan-2-one;methyl cycloheptanesulfonate?
1,3-dioxolan-2-one;methyl cycloheptanesulfonate has a molecular weight of 280.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-one;methyl cycloheptanesulfonate is sourced from PubChem (CID 175524178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).