(2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate

C11H18O6S — CID 123218466

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate
SMILESO=C1OCC(COS(=O)(=O)C2CCCCCC2)O1
InChIInChI=1S/C11H18O6S/c12-11-15-7-9(17-11)8-16-18(13,14)10-5-3-1-2-4-6-10/h9-10H,1-8H2
InChIKeyRXTGRALANHTETD-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.59
Rot. Bonds4

About (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate

(2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate (PubChem CID 123218466) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate
PubChem CID123218466
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate
SMILESO=C1OCC(COS(=O)(=O)C2CCCCCC2)O1
InChIInChI=1S/C11H18O6S/c12-11-15-7-9(17-11)8-16-18(13,14)10-5-3-1-2-4-6-10/h9-10H,1-8H2
InChIKeyRXTGRALANHTETD-UHFFFAOYSA-N
XLogP1.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.59
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 (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate (CID 123218466) is (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate is O=C1OCC(COS(=O)(=O)C2CCCCCC2)O1.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate?
The InChIKey is RXTGRALANHTETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c12-11-15-7-9(17-11)8-16-18(13,14)10-5-3-1-2-4-6-10/h9-10H,1-8H2.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate?
(2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate has a molecular weight of 278.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate is sourced from PubChem (CID 123218466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).