4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate

C18H20O3S — CID 117069448

IUPAC4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3C4C5CC5C5C2C3C45)cc1
InChIInChI=1S/C18H20O3S/c1-8-2-4-9(5-3-8)22(19,20)21-13-7-12-14-10-6-11(10)15-17(13)16(12)18(14)15/h2-5,10-18H,6-7H2,1H3
InChIKeyASKHFMAANFNHMR-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.85
Rot. Bonds3

About 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate

4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate (PubChem CID 117069448) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
PubChem CID117069448
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3C4C5CC5C5C2C3C45)cc1
InChIInChI=1S/C18H20O3S/c1-8-2-4-9(5-3-8)22(19,20)21-13-7-12-14-10-6-11(10)15-17(13)16(12)18(14)15/h2-5,10-18H,6-7H2,1H3
InChIKeyASKHFMAANFNHMR-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate
CID 124776598
5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate
CID 90487283
[(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
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460

Frequently Asked Questions

What is the IUPAC name of 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate?
The IUPAC name of 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate (CID 117069448) is 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC3C4C5CC5C5C2C3C45)cc1.
What is the InChIKey of 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate?
The InChIKey is ASKHFMAANFNHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-8-2-4-9(5-3-8)22(19,20)21-13-7-12-14-10-6-11(10)15-17(13)16(12)18(14)15/h2-5,10-18H,6-7H2,1H3.
What are the key properties of 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate?
4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate has a molecular weight of 316.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate is sourced from PubChem (CID 117069448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).