4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran

C19H19BrO4S2 — CID 171059883

IUPAC4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran
SMILESCOc1ccc(C2=C(S(=O)(=O)c3ccc(Br)cc3)CC(CSC)O2)cc1
InChIInChI=1S/C19H19BrO4S2/c1-23-15-7-3-13(4-8-15)19-18(11-16(24-19)12-25-2)26(21,22)17-9-5-14(20)6-10-17/h3-10,16H,11-12H2,1-2H3
InChIKeyBPDNBHPPANBUJC-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.75
Rot. Bonds6

About 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran

4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran (PubChem CID 171059883) has the molecular formula C19H19BrO4S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran
PubChem CID171059883
Molecular FormulaC19H19BrO4S2
Molecular Weight455.40 g/mol
Exact Mass453.99
IUPAC Name4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran
SMILESCOc1ccc(C2=C(S(=O)(=O)c3ccc(Br)cc3)CC(CSC)O2)cc1
InChIInChI=1S/C19H19BrO4S2/c1-23-15-7-3-13(4-8-15)19-18(11-16(24-19)12-25-2)26(21,22)17-9-5-14(20)6-10-17/h3-10,16H,11-12H2,1-2H3
InChIKeyBPDNBHPPANBUJC-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran (CID 171059883) is 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran is COc1ccc(C2=C(S(=O)(=O)c3ccc(Br)cc3)CC(CSC)O2)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran?
The InChIKey is BPDNBHPPANBUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4S2/c1-23-15-7-3-13(4-8-15)19-18(11-16(24-19)12-25-2)26(21,22)17-9-5-14(20)6-10-17/h3-10,16H,11-12H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran?
4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran has a molecular weight of 455.40 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-5-(4-methoxyphenyl)-2-(methylsulfanylmethyl)-2,3-dihydrofuran is sourced from PubChem (CID 171059883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).