6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane

C19H18O5S2 — CID 14470256

IUPAC6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
SMILESO=S(=O)(c1ccccc1)C1C2CC(C3OC23)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O5S2/c20-25(21,12-7-3-1-4-8-12)18-14-11-15(17-16(14)24-17)19(18)26(22,23)13-9-5-2-6-10-13/h1-10,14-19H,11H2
InChIKeySAAFSEOBJIWJJX-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.09
Rot. Bonds4

About 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane

6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane (PubChem CID 14470256) has the molecular formula C19H18O5S2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
PubChem CID14470256
Molecular FormulaC19H18O5S2
Molecular Weight390.48 g/mol
Exact Mass390.06
IUPAC Name6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
SMILESO=S(=O)(c1ccccc1)C1C2CC(C3OC23)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O5S2/c20-25(21,12-7-3-1-4-8-12)18-14-11-15(17-16(14)24-17)19(18)26(22,23)13-9-5-2-6-10-13/h1-10,14-19H,11H2
InChIKeySAAFSEOBJIWJJX-UHFFFAOYSA-N
XLogP2.09
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
CID 125034103
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
[(1S,2R,3S)-2-(benzenesulfonyl)-3-phenylcyclopropyl]-phenylmethanone
CID 15419338
9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 74340992
[(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane
CID 125033909
9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102257079
(1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 10869044
(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
CID 102011149
7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane
CID 4585569
trans-(1R,2R)-2-(benzenesulfonyl)cyclopropane-1-carbaldehyde
CID 99999364
(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]
CID 15091932
(4R,5S,6S)-5-(benzenesulfonyl)-4-methyl-6-phenyloxan-2-one
CID 102593365

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane?
The IUPAC name of 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane (CID 14470256) is 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane is O=S(=O)(c1ccccc1)C1C2CC(C3OC23)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane?
The InChIKey is SAAFSEOBJIWJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S2/c20-25(21,12-7-3-1-4-8-12)18-14-11-15(17-16(14)24-17)19(18)26(22,23)13-9-5-2-6-10-13/h1-10,14-19H,11H2.
What are the key properties of 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane?
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane has a molecular weight of 390.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 14470256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).