3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C21H18O5S2 — CID 15887626

IUPAC3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccc3sccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H18O5S2/c1-21(2)18(13-4-7-16(8-5-13)28(3,23)24)19(20(22)26-21)25-15-6-9-17-14(12-15)10-11-27-17/h4-12H,1-3H3
InChIKeyGJJZKGZYUTXFMK-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.43
Rot. Bonds4

About 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 15887626) has the molecular formula C21H18O5S2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID15887626
Molecular FormulaC21H18O5S2
Molecular Weight414.50 g/mol
Exact Mass414.06
IUPAC Name3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccc3sccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H18O5S2/c1-21(2)18(13-4-7-16(8-5-13)28(3,23)24)19(20(22)26-21)25-15-6-9-17-14(12-15)10-11-27-17/h4-12H,1-3H3
InChIKeyGJJZKGZYUTXFMK-UHFFFAOYSA-N
XLogP4.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 15887626) is 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(Oc2ccc3sccc3c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is GJJZKGZYUTXFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S2/c1-21(2)18(13-4-7-16(8-5-13)28(3,23)24)19(20(22)26-21)25-15-6-9-17-14(12-15)10-11-27-17/h4-12H,1-3H3.
What are the key properties of 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 414.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 15887626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).