(5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene

C14H24O4S2 — CID 70913743

IUPAC(5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene
SMILESCCS(=O)(=O)C1=C(C)C(C)=C(S(=O)(=O)CC)[C@H](C)[C@@H]1C
InChIInChI=1S/C14H24O4S2/c1-7-19(15,16)13-9(3)11(5)14(12(6)10(13)4)20(17,18)8-2/h9,11H,7-8H2,1-6H3/t9-,11+
InChIKeyJOIYLUWOORSDEJ-JGZJWPJOSA-N
MW320.48 g/mol
LogP2.69
Rot. Bonds4

About (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene

(5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene (PubChem CID 70913743) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene
PubChem CID70913743
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name(5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene
SMILESCCS(=O)(=O)C1=C(C)C(C)=C(S(=O)(=O)CC)[C@H](C)[C@@H]1C
InChIInChI=1S/C14H24O4S2/c1-7-19(15,16)13-9(3)11(5)14(12(6)10(13)4)20(17,18)8-2/h9,11H,7-8H2,1-6H3/t9-,11+
InChIKeyJOIYLUWOORSDEJ-JGZJWPJOSA-N
XLogP2.69
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene?
The IUPAC name of (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene (CID 70913743) is (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene.
What is the SMILES notation for (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene?
The canonical SMILES for (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene is CCS(=O)(=O)C1=C(C)C(C)=C(S(=O)(=O)CC)[C@H](C)[C@@H]1C.
What is the InChIKey of (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene?
The InChIKey is JOIYLUWOORSDEJ-JGZJWPJOSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-7-19(15,16)13-9(3)11(5)14(12(6)10(13)4)20(17,18)8-2/h9,11H,7-8H2,1-6H3/t9-,11+.
What are the key properties of (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene?
(5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene has a molecular weight of 320.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-1,4-bis(ethylsulfonyl)-2,3,5,6-tetramethylcyclohexa-1,3-diene is sourced from PubChem (CID 70913743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).