1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene

C21H20O5S2 — CID 19349214

IUPAC1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene
SMILESCCOc1cc(C)c(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O5S2/c1-3-26-19-14-16(2)20(27(22,23)17-10-6-4-7-11-17)15-21(19)28(24,25)18-12-8-5-9-13-18/h4-15H,3H2,1-2H3
InChIKeyJNLNXNOFEOTERT-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.06
Rot. Bonds6

About 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene

1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene (PubChem CID 19349214) has the molecular formula C21H20O5S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene.

Molecular Properties

Compound Name1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene
PubChem CID19349214
Molecular FormulaC21H20O5S2
Molecular Weight416.52 g/mol
Exact Mass416.08
IUPAC Name1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene
SMILESCCOc1cc(C)c(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O5S2/c1-3-26-19-14-16(2)20(27(22,23)17-10-6-4-7-11-17)15-21(19)28(24,25)18-12-8-5-9-13-18/h4-15H,3H2,1-2H3
InChIKeyJNLNXNOFEOTERT-UHFFFAOYSA-N
XLogP4.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene?
The IUPAC name of 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene (CID 19349214) is 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene.
What is the SMILES notation for 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene?
The canonical SMILES for 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene is CCOc1cc(C)c(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene?
The InChIKey is JNLNXNOFEOTERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S2/c1-3-26-19-14-16(2)20(27(22,23)17-10-6-4-7-11-17)15-21(19)28(24,25)18-12-8-5-9-13-18/h4-15H,3H2,1-2H3.
What are the key properties of 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene?
1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene has a molecular weight of 416.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene is sourced from PubChem (CID 19349214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).