5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate

C18H19BrO3S — CID 90487283

IUPAC5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OC1CC2C3C4CCC5C4C2C1C53)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrO3S/c19-8-1-3-9(4-2-8)23(20,21)22-13-7-12-15-10-5-6-11-14(10)17(12)18(13)16(11)15/h1-4,10-18H,5-7H2
InChIKeyBGHXOCMILMODDG-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.69
Rot. Bonds3

About 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate

5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate (PubChem CID 90487283) has the molecular formula C18H19BrO3S and a molecular weight of 395.32 g/mol. Its IUPAC name is 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate
PubChem CID90487283
Molecular FormulaC18H19BrO3S
Molecular Weight395.32 g/mol
Exact Mass394.02
IUPAC Name5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate
SMILESO=S(=O)(OC1CC2C3C4CCC5C4C2C1C53)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrO3S/c19-8-1-3-9(4-2-8)23(20,21)22-13-7-12-15-10-5-6-11-14(10)17(12)18(13)16(11)15/h1-4,10-18H,5-7H2
InChIKeyBGHXOCMILMODDG-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate?
The IUPAC name of 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate (CID 90487283) is 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate.
What is the SMILES notation for 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate?
The canonical SMILES for 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate is O=S(=O)(OC1CC2C3C4CCC5C4C2C1C53)c1ccc(Br)cc1.
What is the InChIKey of 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate?
The InChIKey is BGHXOCMILMODDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3S/c19-8-1-3-9(4-2-8)23(20,21)22-13-7-12-15-10-5-6-11-14(10)17(12)18(13)16(11)15/h1-4,10-18H,5-7H2.
What are the key properties of 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate?
5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate has a molecular weight of 395.32 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate is sourced from PubChem (CID 90487283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).