5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid

C18H26O6S — CID 123104255

IUPAC5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESCC(C)(C)C1CCC(OC(=O)CS(=O)Cc2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C18H26O6S/c1-18(2,3)12-4-6-13(7-5-12)24-16(19)11-25(22)10-14-8-9-15(23-14)17(20)21/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyWSIKUPDCHVNLJG-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.37
Rot. Bonds6

About 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid

5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123104255) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
PubChem CID123104255
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESCC(C)(C)C1CCC(OC(=O)CS(=O)Cc2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C18H26O6S/c1-18(2,3)12-4-6-13(7-5-12)24-16(19)11-25(22)10-14-8-9-15(23-14)17(20)21/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,21)
InChIKeyWSIKUPDCHVNLJG-UHFFFAOYSA-N
XLogP3.37
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid (CID 123104255) is 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid is CC(C)(C)C1CCC(OC(=O)CS(=O)Cc2ccc(C(=O)O)o2)CC1.
What is the InChIKey of 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is WSIKUPDCHVNLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6S/c1-18(2,3)12-4-6-13(7-5-12)24-16(19)11-25(22)10-14-8-9-15(23-14)17(20)21/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,21).
What are the key properties of 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123104255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).