2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene

C15H24O4S2 — CID 14529854

IUPAC2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)(C)S(=O)(=O)C1=C(S(=O)(=O)C(C)(C)C)C2C=CC1C2
InChIInChI=1S/C15H24O4S2/c1-14(2,3)20(16,17)12-10-7-8-11(9-10)13(12)21(18,19)15(4,5)6/h7-8,10-11H,9H2,1-6H3
InChIKeySSPISBWXCTYVRF-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.83
Rot. Bonds2

About 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene

2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 14529854) has the molecular formula C15H24O4S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID14529854
Molecular FormulaC15H24O4S2
Molecular Weight332.49 g/mol
Exact Mass332.11
IUPAC Name2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)(C)S(=O)(=O)C1=C(S(=O)(=O)C(C)(C)C)C2C=CC1C2
InChIInChI=1S/C15H24O4S2/c1-14(2,3)20(16,17)12-10-7-8-11(9-10)13(12)21(18,19)15(4,5)6/h7-8,10-11H,9H2,1-6H3
InChIKeySSPISBWXCTYVRF-UHFFFAOYSA-N
XLogP2.83
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene (CID 14529854) is 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene is CC(C)(C)S(=O)(=O)C1=C(S(=O)(=O)C(C)(C)C)C2C=CC1C2.
What is the InChIKey of 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is SSPISBWXCTYVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S2/c1-14(2,3)20(16,17)12-10-7-8-11(9-10)13(12)21(18,19)15(4,5)6/h7-8,10-11H,9H2,1-6H3.
What are the key properties of 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene?
2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 332.49 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(tert-butylsulfonyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 14529854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).