[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate

C14H16O4S — CID 13072832

IUPAC[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2[C@H]3CC[C@@H]2[C@@H]2O[C@@H]23)cc1
InChIInChI=1S/C14H16O4S/c1-8-2-4-9(5-3-8)19(15,16)18-12-10-6-7-11(12)14-13(10)17-14/h2-5,10-14H,6-7H2,1H3/t10-,11+,12?,13-,14+
InChIKeyKTOPMQAKNWRIOD-LSPKCERGSA-N
MW280.35 g/mol
LogP1.88
Rot. Bonds3

About [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate

[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate (PubChem CID 13072832) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
PubChem CID13072832
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2[C@H]3CC[C@@H]2[C@@H]2O[C@@H]23)cc1
InChIInChI=1S/C14H16O4S/c1-8-2-4-9(5-3-8)19(15,16)18-12-10-6-7-11(12)14-13(10)17-14/h2-5,10-14H,6-7H2,1H3/t10-,11+,12?,13-,14+
InChIKeyKTOPMQAKNWRIOD-LSPKCERGSA-N
XLogP1.88
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate
CID 87652081
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate (CID 13072832) is [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2[C@H]3CC[C@@H]2[C@@H]2O[C@@H]23)cc1.
What is the InChIKey of [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate?
The InChIKey is KTOPMQAKNWRIOD-LSPKCERGSA-N. The full InChI is InChI=1S/C14H16O4S/c1-8-2-4-9(5-3-8)19(15,16)18-12-10-6-7-11(12)14-13(10)17-14/h2-5,10-14H,6-7H2,1H3/t10-,11+,12?,13-,14+.
What are the key properties of [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate?
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate has a molecular weight of 280.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13072832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).