(1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide

C12H16O6S3 — CID 11573904

IUPAC(1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide
SMILESCS(=O)(=O)C1=C[C@@H]2[C@H]3C=C[C@H](CC3)[C@]2(S(C)(=O)=O)S1(=O)=O
InChIInChI=1S/C12H16O6S3/c1-19(13,14)11-7-10-8-3-5-9(6-4-8)12(10,20(2,15)16)21(11,17)18/h3,5,7-10H,4,6H2,1-2H3/t8-,9+,10+,12-/m0/s1
InChIKeyGEKRZYGHMKXJOH-XNDJQWLSSA-N
MW352.46 g/mol
LogP0.25
Rot. Bonds2

About (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide

(1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide (PubChem CID 11573904) has the molecular formula C12H16O6S3 and a molecular weight of 352.46 g/mol. Its IUPAC name is (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide.

Molecular Properties

Compound Name(1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide
PubChem CID11573904
Molecular FormulaC12H16O6S3
Molecular Weight352.46 g/mol
Exact Mass352.01
IUPAC Name(1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide
SMILESCS(=O)(=O)C1=C[C@@H]2[C@H]3C=C[C@H](CC3)[C@]2(S(C)(=O)=O)S1(=O)=O
InChIInChI=1S/C12H16O6S3/c1-19(13,14)11-7-10-8-3-5-9(6-4-8)12(10,20(2,15)16)21(11,17)18/h3,5,7-10H,4,6H2,1-2H3/t8-,9+,10+,12-/m0/s1
InChIKeyGEKRZYGHMKXJOH-XNDJQWLSSA-N
XLogP0.25
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3lambda6,9lambda6-Dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide
CID 134976032
Benzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-, 2,2-dioxide
CID 145257
5,6-Bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene
CID 54344047
1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 123187635
(1R,7S)-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 10241849
(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 13225298

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide?
The IUPAC name of (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide (CID 11573904) is (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide.
What is the SMILES notation for (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide?
The canonical SMILES for (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide is CS(=O)(=O)C1=C[C@@H]2[C@H]3C=C[C@H](CC3)[C@]2(S(C)(=O)=O)S1(=O)=O.
What is the InChIKey of (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide?
The InChIKey is GEKRZYGHMKXJOH-XNDJQWLSSA-N. The full InChI is InChI=1S/C12H16O6S3/c1-19(13,14)11-7-10-8-3-5-9(6-4-8)12(10,20(2,15)16)21(11,17)18/h3,5,7-10H,4,6H2,1-2H3/t8-,9+,10+,12-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide?
(1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide has a molecular weight of 352.46 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide is sourced from PubChem (CID 11573904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).