15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate

C23H20O3S — CID 5239141

IUPAC15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3c4ccccc4C2c2ccccc23)cc1
InChIInChI=1S/C23H20O3S/c1-15-10-12-16(13-11-15)27(24,25)26-22-14-21-17-6-2-4-8-19(17)23(22)20-9-5-3-7-18(20)21/h2-13,21-23H,14H2,1H3
InChIKeySFDMJXPUDHKTQH-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.75
Rot. Bonds3

About 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate

15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate (PubChem CID 5239141) has the molecular formula C23H20O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate
PubChem CID5239141
Molecular FormulaC23H20O3S
Molecular Weight376.48 g/mol
Exact Mass376.11
IUPAC Name15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3c4ccccc4C2c2ccccc23)cc1
InChIInChI=1S/C23H20O3S/c1-15-10-12-16(13-11-15)27(24,25)26-22-14-21-17-6-2-4-8-19(17)23(22)20-9-5-3-7-18(20)21/h2-13,21-23H,14H2,1H3
InChIKeySFDMJXPUDHKTQH-UHFFFAOYSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.75
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

[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
4-methyl-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzenesulfonamide
CID 7335395
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126

Frequently Asked Questions

What is the IUPAC name of 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate?
The IUPAC name of 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate (CID 5239141) is 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate.
What is the SMILES notation for 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate?
The canonical SMILES for 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC3c4ccccc4C2c2ccccc23)cc1.
What is the InChIKey of 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate?
The InChIKey is SFDMJXPUDHKTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S/c1-15-10-12-16(13-11-15)27(24,25)26-22-14-21-17-6-2-4-8-19(17)23(22)20-9-5-3-7-18(20)21/h2-13,21-23H,14H2,1H3.
What are the key properties of 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate?
15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate has a molecular weight of 376.48 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate is sourced from PubChem (CID 5239141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).