methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C17H24F2O5S — CID 174585262

IUPACmethoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC1C2CC3C4CC5CC(C14)C(C2)C3C5.COC(=O)OS(=O)(=O)C(F)F
InChIInChI=1S/C14H20.C3H4F2O5S/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8;1-9-3(6)10-11(7,8)2(4)5/h7-14H,1-6H2;2H,1H3
InChIKeyOXDRMDRJIBKDRZ-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.65
Rot. Bonds2

About methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 174585262) has the molecular formula C17H24F2O5S and a molecular weight of 378.44 g/mol. Its IUPAC name is methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Namemethoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID174585262
Molecular FormulaC17H24F2O5S
Molecular Weight378.44 g/mol
Exact Mass378.13
IUPAC Namemethoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC1C2CC3C4CC5CC(C14)C(C2)C3C5.COC(=O)OS(=O)(=O)C(F)F
InChIInChI=1S/C14H20.C3H4F2O5S/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8;1-9-3(6)10-11(7,8)2(4)5/h7-14H,1-6H2;2H,1H3
InChIKeyOXDRMDRJIBKDRZ-UHFFFAOYSA-N
XLogP3.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 174585262) is methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is C1C2CC3C4CC5CC(C14)C(C2)C3C5.COC(=O)OS(=O)(=O)C(F)F.
What is the InChIKey of methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is OXDRMDRJIBKDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.C3H4F2O5S/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8;1-9-3(6)10-11(7,8)2(4)5/h7-14H,1-6H2;2H,1H3.
What are the key properties of methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 378.44 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl difluoromethanesulfonate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 174585262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).