1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate

C11H20O3S — CID 89440836

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCCC2CCCCC21
InChIInChI=1S/C11H20O3S/c1-15(12,13)14-11-8-4-6-9-5-2-3-7-10(9)11/h9-11H,2-8H2,1H3
InChIKeyNRINMTLTRSOORI-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.32
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate (PubChem CID 89440836) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate
PubChem CID89440836
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCCC2CCCCC21
InChIInChI=1S/C11H20O3S/c1-15(12,13)14-11-8-4-6-9-5-2-3-7-10(9)11/h9-11H,2-8H2,1H3
InChIKeyNRINMTLTRSOORI-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate (CID 89440836) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate is CS(=O)(=O)OC1CCCC2CCCCC21.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate?
The InChIKey is NRINMTLTRSOORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-15(12,13)14-11-8-4-6-9-5-2-3-7-10(9)11/h9-11H,2-8H2,1H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate has a molecular weight of 232.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate is sourced from PubChem (CID 89440836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).