(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate

C16H15NO6S — CID 87652081

IUPAC(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)C3C4CC(C5OC45)C3C2=O)cc1
InChIInChI=1S/C16H15NO6S/c1-7-2-4-8(5-3-7)24(20,21)23-17-15(18)11-9-6-10(12(11)16(17)19)14-13(9)22-14/h2-5,9-14H,6H2,1H3
InChIKeyTVUYWMZMBTWDRR-UHFFFAOYSA-N
MW349.36 g/mol
LogP0.63
Rot. Bonds3

About (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate

(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate (PubChem CID 87652081) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate
PubChem CID87652081
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)C3C4CC(C5OC45)C3C2=O)cc1
InChIInChI=1S/C16H15NO6S/c1-7-2-4-8(5-3-7)24(20,21)23-17-15(18)11-9-6-10(12(11)16(17)19)14-13(9)22-14/h2-5,9-14H,6H2,1H3
InChIKeyTVUYWMZMBTWDRR-UHFFFAOYSA-N
XLogP0.63
TPSA93.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate (CID 87652081) is (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)C3C4CC(C5OC45)C3C2=O)cc1.
What is the InChIKey of (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate?
The InChIKey is TVUYWMZMBTWDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-7-2-4-8(5-3-7)24(20,21)23-17-15(18)11-9-6-10(12(11)16(17)19)14-13(9)22-14/h2-5,9-14H,6H2,1H3.
What are the key properties of (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate?
(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate has a molecular weight of 349.36 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87652081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).