2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid

C21H24O6S — CID 19106235

IUPAC2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid
SMILESCCOc1ccc(O)c(C(=O)O)c1.O=S1(=O)C2=CC(C3CCCCC3)=C1C=C2
InChIInChI=1S/C12H14O2S.C9H10O4/c13-15(14)10-6-7-12(15)11(8-10)9-4-2-1-3-5-9;1-2-13-6-3-4-8(10)7(5-6)9(11)12/h6-9H,1-5H2;3-5,10H,2H2,1H3,(H,11,12)
InChIKeyKHQGXFRAAFFDPZ-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.19
Rot. Bonds4

About 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid

2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid (PubChem CID 19106235) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid.

Molecular Properties

Compound Name2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid
PubChem CID19106235
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid
SMILESCCOc1ccc(O)c(C(=O)O)c1.O=S1(=O)C2=CC(C3CCCCC3)=C1C=C2
InChIInChI=1S/C12H14O2S.C9H10O4/c13-15(14)10-6-7-12(15)11(8-10)9-4-2-1-3-5-9;1-2-13-6-3-4-8(10)7(5-6)9(11)12/h6-9H,1-5H2;3-5,10H,2H2,1H3,(H,11,12)
InChIKeyKHQGXFRAAFFDPZ-UHFFFAOYSA-N
XLogP4.19
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-(4-ethoxy-2-hydroxyphenyl)methanone
CID 12660809
5-ethoxy-2-hydroxybenzoic acid;2-methoxy-7λ4-thiabicyclo[2.2.1]hepta-1,3,5-triene 7-oxide
CID 19906009
2-chloro-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;2-hydroxy-5-[2-(4-propoxyphenyl)butan-2-yl]benzoic acid
CID 19106214
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
1-(5-ethoxy-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862125
4-[2-(4-cyclohexylphenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857059
1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
CID 3348725
2-[(2R)-azetidin-2-yl]-4-ethoxyphenol
CID 55263715
5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid
CID 67790866
(5-ethoxy-2-hydroxyphenyl)-piperazin-1-ylmethanone
CID 82265444
2-(4-ethoxy-2-hydroxybenzoyl)benzoic acid
CID 156787374

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid?
The IUPAC name of 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid (CID 19106235) is 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid.
What is the SMILES notation for 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid?
The canonical SMILES for 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid is CCOc1ccc(O)c(C(=O)O)c1.O=S1(=O)C2=CC(C3CCCCC3)=C1C=C2.
What is the InChIKey of 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid?
The InChIKey is KHQGXFRAAFFDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S.C9H10O4/c13-15(14)10-6-7-12(15)11(8-10)9-4-2-1-3-5-9;1-2-13-6-3-4-8(10)7(5-6)9(11)12/h6-9H,1-5H2;3-5,10H,2H2,1H3,(H,11,12).
What are the key properties of 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid?
2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid has a molecular weight of 404.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid is sourced from PubChem (CID 19106235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).