[(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate

C17H18O3S2 — CID 98506814

IUPAC[(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]3S[C@@H]3[C@@H]5[C@@H]4[C@@H]23)cc1
InChIInChI=1S/C17H18O3S2/c1-7-2-4-8(5-3-7)22(18,19)20-15-13-9-6-10-12-11(9)14(15)17(12)21-16(10)13/h2-5,9-17H,6H2,1H3/t9-,10+,11-,12+,13-,14+,15-,16+,17-/m1/s1
InChIKeyIJOQHVCJLFLQPZ-LSXUETHQSA-N
MW334.46 g/mol
LogP2.69
Rot. Bonds3

About [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate

[(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate (PubChem CID 98506814) has the molecular formula C17H18O3S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate
PubChem CID98506814
Molecular FormulaC17H18O3S2
Molecular Weight334.46 g/mol
Exact Mass334.07
IUPAC Name[(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]3S[C@@H]3[C@@H]5[C@@H]4[C@@H]23)cc1
InChIInChI=1S/C17H18O3S2/c1-7-2-4-8(5-3-7)22(18,19)20-15-13-9-6-10-12-11(9)14(15)17(12)21-16(10)13/h2-5,9-17H,6H2,1H3/t9-,10+,11-,12+,13-,14+,15-,16+,17-/m1/s1
InChIKeyIJOQHVCJLFLQPZ-LSXUETHQSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
CID 117069448
[(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
[(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
[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
CID 12536934
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate (CID 98506814) is [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]3S[C@@H]3[C@@H]5[C@@H]4[C@@H]23)cc1.
What is the InChIKey of [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate?
The InChIKey is IJOQHVCJLFLQPZ-LSXUETHQSA-N. The full InChI is InChI=1S/C17H18O3S2/c1-7-2-4-8(5-3-7)22(18,19)20-15-13-9-6-10-12-11(9)14(15)17(12)21-16(10)13/h2-5,9-17H,6H2,1H3/t9-,10+,11-,12+,13-,14+,15-,16+,17-/m1/s1.
What are the key properties of [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate?
[(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate has a molecular weight of 334.46 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5S,6R,7R,9S,10R,11R)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 98506814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).