[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate

C15H18O3S — CID 98163781

IUPAC[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@H]4CC[C@@H]4[C@@H]32)cc1
InChIInChI=1S/C15H18O3S/c1-9-2-4-10(5-3-9)19(16,17)18-14-8-13-11-6-7-12(11)15(13)14/h2-5,11-15H,6-8H2,1H3/t11-,12-,13+,14+,15-/m0/s1
InChIKeyPWROZVJTPAXOPA-AHDPXTMNSA-N
MW278.37 g/mol
LogP2.74
Rot. Bonds3

About [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate

[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate (PubChem CID 98163781) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
PubChem CID98163781
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@H]4CC[C@@H]4[C@@H]32)cc1
InChIInChI=1S/C15H18O3S/c1-9-2-4-10(5-3-9)19(16,17)18-14-8-13-11-6-7-12(11)15(13)14/h2-5,11-15H,6-8H2,1H3/t11-,12-,13+,14+,15-/m0/s1
InChIKeyPWROZVJTPAXOPA-AHDPXTMNSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
CID 117069448
[(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,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
CID 562850
[(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
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate (CID 98163781) is [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@H]4CC[C@@H]4[C@@H]32)cc1.
What is the InChIKey of [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate?
The InChIKey is PWROZVJTPAXOPA-AHDPXTMNSA-N. The full InChI is InChI=1S/C15H18O3S/c1-9-2-4-10(5-3-9)19(16,17)18-14-8-13-11-6-7-12(11)15(13)14/h2-5,11-15H,6-8H2,1H3/t11-,12-,13+,14+,15-/m0/s1.
What are the key properties of [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate?
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate has a molecular weight of 278.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 98163781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).