[(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate

C11H20O6S2 — CID 101349431

IUPAC[(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCCC12CCC[C@@H]2OS(C)(=O)=O
InChIInChI=1S/C11H20O6S2/c1-18(12,13)16-9-5-3-7-11(9)8-4-6-10(11)17-19(2,14)15/h9-10H,3-8H2,1-2H3/t9-,10-,11?/m0/s1
InChIKeyBVYNKWHVPDRAIG-QRHSGQBVSA-N
MW312.41 g/mol
LogP1.03
Rot. Bonds4

About [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate

[(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate (PubChem CID 101349431) has the molecular formula C11H20O6S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate.

Molecular Properties

Compound Name[(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate
PubChem CID101349431
Molecular FormulaC11H20O6S2
Molecular Weight312.41 g/mol
Exact Mass312.07
IUPAC Name[(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCCC12CCC[C@@H]2OS(C)(=O)=O
InChIInChI=1S/C11H20O6S2/c1-18(12,13)16-9-5-3-7-11(9)8-4-6-10(11)17-19(2,14)15/h9-10H,3-8H2,1-2H3/t9-,10-,11?/m0/s1
InChIKeyBVYNKWHVPDRAIG-QRHSGQBVSA-N
XLogP1.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.03
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

ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate
CID 118102433
[(1R,2S)-2-methylcyclohexyl] methanesulfonate
CID 86685285
(2,2-diaminocyclohexyl) hydrogen sulfate
CID 155182991
[(8R)-5-oxaspiro[3.5]nonan-8-yl] methanesulfonate
CID 96581378
spiro[4.4]nonan-4-yl trifluoromethanesulfonate
CID 130702889
[(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
CID 11011167
potassium;hydride;oxiran-2-yl methanesulfonate
CID 175455854
[(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate
CID 135020334
[(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate
CID 10360271
(3-methoxycyclohexyl) methanesulfonate
CID 104819681
[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate
CID 88644147
(1-cyclobutylsulfonylcyclopropyl)methyl methanesulfonate
CID 146442086

Frequently Asked Questions

What is the IUPAC name of [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate?
The IUPAC name of [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate (CID 101349431) is [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate.
What is the SMILES notation for [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate?
The canonical SMILES for [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CCCC12CCC[C@@H]2OS(C)(=O)=O.
What is the InChIKey of [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate?
The InChIKey is BVYNKWHVPDRAIG-QRHSGQBVSA-N. The full InChI is InChI=1S/C11H20O6S2/c1-18(12,13)16-9-5-3-7-11(9)8-4-6-10(11)17-19(2,14)15/h9-10H,3-8H2,1-2H3/t9-,10-,11?/m0/s1.
What are the key properties of [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate?
[(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate has a molecular weight of 312.41 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate is sourced from PubChem (CID 101349431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).