(3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate

C18H20O5S — CID 12727237

IUPAC(3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3C4OC5CC(C(=O)C53)C24)cc1
InChIInChI=1S/C18H20O5S/c1-9-2-4-10(5-3-9)24(20,21)23-13-7-6-11-15-14-8-12(17(15)19)16(13)18(11)22-14/h2-5,11-16,18H,6-8H2,1H3
InChIKeyPAKDDIPHXSSKPW-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.08
Rot. Bonds3

About (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate

(3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate (PubChem CID 12727237) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate
PubChem CID12727237
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name(3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3C4OC5CC(C(=O)C53)C24)cc1
InChIInChI=1S/C18H20O5S/c1-9-2-4-10(5-3-9)24(20,21)23-13-7-6-11-15-14-8-12(17(15)19)16(13)18(11)22-14/h2-5,11-16,18H,6-8H2,1H3
InChIKeyPAKDDIPHXSSKPW-UHFFFAOYSA-N
XLogP2.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate (CID 12727237) is (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3C4OC5CC(C(=O)C53)C24)cc1.
What is the InChIKey of (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate?
The InChIKey is PAKDDIPHXSSKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-9-2-4-10(5-3-9)24(20,21)23-13-7-6-11-15-14-8-12(17(15)19)16(13)18(11)22-14/h2-5,11-16,18H,6-8H2,1H3.
What are the key properties of (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate?
(3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodecan-10-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12727237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).