2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C16H24O5S — CID 88981064

IUPAC2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOS(=O)(=O)CCOC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H24O5S/c1-20-22(18,19)5-4-21-16(17)13-8-11-7-12(13)15-10-3-2-9(6-10)14(11)15/h9-15H,2-8H2,1H3
InChIKeyMHBAMSATCSZANW-UHFFFAOYSA-N
MW328.43 g/mol
LogP1.82
Rot. Bonds5

About 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 88981064) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID88981064
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOS(=O)(=O)CCOC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H24O5S/c1-20-22(18,19)5-4-21-16(17)13-8-11-7-12(13)15-10-3-2-9(6-10)14(11)15/h9-15H,2-8H2,1H3
InChIKeyMHBAMSATCSZANW-UHFFFAOYSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 88981064) is 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is COS(=O)(=O)CCOC(=O)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is MHBAMSATCSZANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-20-22(18,19)5-4-21-16(17)13-8-11-7-12(13)15-10-3-2-9(6-10)14(11)15/h9-15H,2-8H2,1H3.
What are the key properties of 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxysulfonylethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 88981064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).