(1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene

C17H28O4S2 — CID 7245014

IUPAC(1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene
SMILESCCCCS(=O)(=O)/C=C/[C@H]1[C@H](S(=O)(=O)CCCC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H28O4S2/c1-3-5-10-22(18,19)12-9-16-14-7-8-15(13-14)17(16)23(20,21)11-6-4-2/h7-9,12,14-17H,3-6,10-11,13H2,1-2H3/b12-9+/t14-,15+,16-,17-/m1/s1
InChIKeyJXCBAZUXWWKMNG-YUNSMIQESA-N
MW360.54 g/mol
LogP3.12
Rot. Bonds9

About (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene

(1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 7245014) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene
PubChem CID7245014
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Name(1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene
SMILESCCCCS(=O)(=O)/C=C/[C@H]1[C@H](S(=O)(=O)CCCC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H28O4S2/c1-3-5-10-22(18,19)12-9-16-14-7-8-15(13-14)17(16)23(20,21)11-6-4-2/h7-9,12,14-17H,3-6,10-11,13H2,1-2H3/b12-9+/t14-,15+,16-,17-/m1/s1
InChIKeyJXCBAZUXWWKMNG-YUNSMIQESA-N
XLogP3.12
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.12
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 (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene (CID 7245014) is (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene is CCCCS(=O)(=O)/C=C/[C@H]1[C@H](S(=O)(=O)CCCC)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is JXCBAZUXWWKMNG-YUNSMIQESA-N. The full InChI is InChI=1S/C17H28O4S2/c1-3-5-10-22(18,19)12-9-16-14-7-8-15(13-14)17(16)23(20,21)11-6-4-2/h7-9,12,14-17H,3-6,10-11,13H2,1-2H3/b12-9+/t14-,15+,16-,17-/m1/s1.
What are the key properties of (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene?
(1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 360.54 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6S)-5-butylsulfonyl-6-[(E)-2-butylsulfonylethenyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 7245014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).