3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran

C21H22O5S2 — CID 15330236

IUPAC3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran
SMILESCC(C)(C)c1oc(CS(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22O5S2/c1-21(2,3)20-19(28(24,25)18-12-8-5-9-13-18)14-16(26-20)15-27(22,23)17-10-6-4-7-11-17/h4-14H,15H2,1-3H3
InChIKeyHZLDBWVNKNUEOD-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.38
Rot. Bonds5

About 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran

3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran (PubChem CID 15330236) has the molecular formula C21H22O5S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran
PubChem CID15330236
Molecular FormulaC21H22O5S2
Molecular Weight418.54 g/mol
Exact Mass418.09
IUPAC Name3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran
SMILESCC(C)(C)c1oc(CS(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22O5S2/c1-21(2,3)20-19(28(24,25)18-12-8-5-9-13-18)14-16(26-20)15-27(22,23)17-10-6-4-7-11-17/h4-14H,15H2,1-3H3
InChIKeyHZLDBWVNKNUEOD-UHFFFAOYSA-N
XLogP4.38
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran?
The IUPAC name of 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran (CID 15330236) is 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran.
What is the SMILES notation for 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran?
The canonical SMILES for 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran is CC(C)(C)c1oc(CS(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran?
The InChIKey is HZLDBWVNKNUEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5S2/c1-21(2,3)20-19(28(24,25)18-12-8-5-9-13-18)14-16(26-20)15-27(22,23)17-10-6-4-7-11-17/h4-14H,15H2,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran?
3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran has a molecular weight of 418.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-(benzenesulfonylmethyl)-2-tert-butylfuran is sourced from PubChem (CID 15330236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).