7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate

C15H20O4S — CID 146296798

IUPAC7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3(CCOCC3)C2)cc1
InChIInChI=1S/C15H20O4S/c1-12-2-4-14(5-3-12)20(16,17)19-13-10-15(11-13)6-8-18-9-7-15/h2-5,13H,6-11H2,1H3
InChIKeyILQZMKUIFQDPRG-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.66
Rot. Bonds3

About 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate

7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate (PubChem CID 146296798) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
PubChem CID146296798
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3(CCOCC3)C2)cc1
InChIInChI=1S/C15H20O4S/c1-12-2-4-14(5-3-12)20(16,17)19-13-10-15(11-13)6-8-18-9-7-15/h2-5,13H,6-11H2,1H3
InChIKeyILQZMKUIFQDPRG-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate
CID 178016239
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate
CID 10873390

Frequently Asked Questions

What is the IUPAC name of 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate (CID 146296798) is 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC3(CCOCC3)C2)cc1.
What is the InChIKey of 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate?
The InChIKey is ILQZMKUIFQDPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-12-2-4-14(5-3-12)20(16,17)19-13-10-15(11-13)6-8-18-9-7-15/h2-5,13H,6-11H2,1H3.
What are the key properties of 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate?
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate has a molecular weight of 296.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 146296798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).