cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate

C11H18O6S — CID 87125658

IUPACcycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESO=C1OCC(CS(=O)(=O)OC2CCCCCC2)O1
InChIInChI=1S/C11H18O6S/c12-11-15-7-10(16-11)8-18(13,14)17-9-5-3-1-2-4-6-9/h9-10H,1-8H2
InChIKeySDUGIFOOUFRYKQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.59
Rot. Bonds4

About cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate

cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (PubChem CID 87125658) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.

Molecular Properties

Compound Namecycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
PubChem CID87125658
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Namecycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESO=C1OCC(CS(=O)(=O)OC2CCCCCC2)O1
InChIInChI=1S/C11H18O6S/c12-11-15-7-10(16-11)8-18(13,14)17-9-5-3-1-2-4-6-9/h9-10H,1-8H2
InChIKeySDUGIFOOUFRYKQ-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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Related Compounds

Cyclohexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125606
Pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125701
Hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125752
Cyclohexyl 2-(2-oxo-1,3-dioxolan-4-yl)ethanesulfonate
CID 87125759
1-(2-Oxo-1,3-dioxolan-4-yl)hexane-2-sulfonic acid
CID 117641159
1-(2-Oxo-1,3-dioxolan-4-yl)pentane-2-sulfonic acid
CID 117641254
1-(2-Oxo-1,3-dioxolan-4-yl)heptane-2-sulfonic acid
CID 117641322
(2-Oxo-1,3-dioxolan-4-yl)methyl cycloheptanesulfonate
CID 123218466
butyl 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentane-1-sulfonate
CID 144482094
1,3-Dioxolan-2-one;methyl cycloheptanesulfonate
CID 175524178

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The IUPAC name of cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (CID 87125658) is cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.
What is the SMILES notation for cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The canonical SMILES for cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is O=C1OCC(CS(=O)(=O)OC2CCCCCC2)O1.
What is the InChIKey of cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The InChIKey is SDUGIFOOUFRYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c12-11-15-7-10(16-11)8-18(13,14)17-9-5-3-1-2-4-6-9/h9-10H,1-8H2.
What are the key properties of cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate 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 cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is sourced from PubChem (CID 87125658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).