3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C17H15BrO5S2 — CID 54491619

IUPAC3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccsc2Br)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H15BrO5S2/c1-17(2)13(10-4-6-11(7-5-10)25(3,20)21)14(16(19)23-17)22-12-8-9-24-15(12)18/h4-9H,1-3H3
InChIKeyXWCVYPVBVYVLEO-UHFFFAOYSA-N
MW443.34 g/mol
LogP4.04
Rot. Bonds4

About 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 54491619) has the molecular formula C17H15BrO5S2 and a molecular weight of 443.34 g/mol. Its IUPAC name is 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID54491619
Molecular FormulaC17H15BrO5S2
Molecular Weight443.34 g/mol
Exact Mass441.95
IUPAC Name3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccsc2Br)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H15BrO5S2/c1-17(2)13(10-4-6-11(7-5-10)25(3,20)21)14(16(19)23-17)22-12-8-9-24-15(12)18/h4-9H,1-3H3
InChIKeyXWCVYPVBVYVLEO-UHFFFAOYSA-N
XLogP4.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 54491619) is 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(Oc2ccsc2Br)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is XWCVYPVBVYVLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5S2/c1-17(2)13(10-4-6-11(7-5-10)25(3,20)21)14(16(19)23-17)22-12-8-9-24-15(12)18/h4-9H,1-3H3.
What are the key properties of 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 443.34 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 54491619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).