methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol

C17H27NO4S — CID 2886102

IUPACmethanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)ccc1c32.CS(=O)(=O)O
InChIInChI=1S/C16H23NO.CH4O3S/c1-15(2)7-9-17-10-8-16(3,4)13-12(18)6-5-11(15)14(13)17;1-5(2,3)4/h5-6,18H,7-10H2,1-4H3;1H3,(H,2,3,4)
InChIKeyPJORITBODHKTOG-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.07
Rot. Bonds

About methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol

methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol (PubChem CID 2886102) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol.

Molecular Properties

Compound Namemethanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol
PubChem CID2886102
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Namemethanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)ccc1c32.CS(=O)(=O)O
InChIInChI=1S/C16H23NO.CH4O3S/c1-15(2)7-9-17-10-8-16(3,4)13-12(18)6-5-11(15)14(13)17;1-5(2,3)4/h5-6,18H,7-10H2,1-4H3;1H3,(H,2,3,4)
InChIKeyPJORITBODHKTOG-UHFFFAOYSA-N
XLogP3.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol?
The IUPAC name of methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol (CID 2886102) is methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol.
What is the SMILES notation for methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol?
The canonical SMILES for methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol is CC1(C)CCN2CCC(C)(C)c3c(O)ccc1c32.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol?
The InChIKey is PJORITBODHKTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.CH4O3S/c1-15(2)7-9-17-10-8-16(3,4)13-12(18)6-5-11(15)14(13)17;1-5(2,3)4/h5-6,18H,7-10H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol?
methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol has a molecular weight of 341.47 g/mol, XLogP of 3.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol is sourced from PubChem (CID 2886102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).