1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran

C25H32O4S — CID 161260282

IUPAC1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran
SMILESCOc1c(CCC2CCC(CS(=O)(=O)C(C)C)CC2)ccc2oc3ccccc3c12
InChIInChI=1S/C25H32O4S/c1-17(2)30(26,27)16-19-10-8-18(9-11-19)12-13-20-14-15-23-24(25(20)28-3)21-6-4-5-7-22(21)29-23/h4-7,14-15,17-19H,8-13,16H2,1-3H3
InChIKeyOYPTZTGORPSMOH-UHFFFAOYSA-N
MW428.59 g/mol
LogP6.16
Rot. Bonds7

About 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran

1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran (PubChem CID 161260282) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran.

Molecular Properties

Compound Name1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran
PubChem CID161260282
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran
SMILESCOc1c(CCC2CCC(CS(=O)(=O)C(C)C)CC2)ccc2oc3ccccc3c12
InChIInChI=1S/C25H32O4S/c1-17(2)30(26,27)16-19-10-8-18(9-11-19)12-13-20-14-15-23-24(25(20)28-3)21-6-4-5-7-22(21)29-23/h4-7,14-15,17-19H,8-13,16H2,1-3H3
InChIKeyOYPTZTGORPSMOH-UHFFFAOYSA-N
XLogP6.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran?
The IUPAC name of 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran (CID 161260282) is 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran.
What is the SMILES notation for 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran?
The canonical SMILES for 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran is COc1c(CCC2CCC(CS(=O)(=O)C(C)C)CC2)ccc2oc3ccccc3c12.
What is the InChIKey of 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran?
The InChIKey is OYPTZTGORPSMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4S/c1-17(2)30(26,27)16-19-10-8-18(9-11-19)12-13-20-14-15-23-24(25(20)28-3)21-6-4-5-7-22(21)29-23/h4-7,14-15,17-19H,8-13,16H2,1-3H3.
What are the key properties of 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran?
1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran has a molecular weight of 428.59 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]dibenzofuran is sourced from PubChem (CID 161260282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).