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

C26H27ClO6S — CID 19106214

IUPAC2-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
SMILESCCCOc1ccc(C(C)(CC)c2ccc(O)c(C(=O)O)c2)cc1.O=S1(=O)C2=CC(Cl)=C1C=C2
InChIInChI=1S/C20H24O4.C6H3ClO2S/c1-4-12-24-16-9-6-14(7-10-16)20(3,5-2)15-8-11-18(21)17(13-15)19(22)23;7-5-3-4-1-2-6(5)10(4,8)9/h6-11,13,21H,4-5,12H2,1-3H3,(H,22,23);1-3H
InChIKeyYVJOYMPXFSRFTJ-UHFFFAOYSA-N
MW503.02 g/mol
LogP5.91
Rot. Bonds7

About 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

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 (PubChem CID 19106214) has the molecular formula C26H27ClO6S and a molecular weight of 503.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID19106214
Molecular FormulaC26H27ClO6S
Molecular Weight503.02 g/mol
Exact Mass502.12
IUPAC Name2-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
SMILESCCCOc1ccc(C(C)(CC)c2ccc(O)c(C(=O)O)c2)cc1.O=S1(=O)C2=CC(Cl)=C1C=C2
InChIInChI=1S/C20H24O4.C6H3ClO2S/c1-4-12-24-16-9-6-14(7-10-16)20(3,5-2)15-8-11-18(21)17(13-15)19(22)23;7-5-3-4-1-2-6(5)10(4,8)9/h6-11,13,21H,4-5,12H2,1-3H3,(H,22,23);1-3H
InChIKeyYVJOYMPXFSRFTJ-UHFFFAOYSA-N
XLogP5.91
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide;5-ethoxy-2-hydroxybenzoic acid
CID 19106235
2-hydroxy-5-[4-methyl-2-(4-propan-2-yloxyphenyl)pentan-2-yl]benzoic acid
CID 19105935
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
CID 67746394
2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
2-hydroxy-5-[(3-propoxybenzoyl)amino]benzoic acid
CID 28672191
5-[1-(4-chlorophenyl)-1-sulfinopropoxy]-2-hydroxybenzoic acid
CID 57210492
3-chloro-2-(4-propoxyphenoxy)pyridine-4-carboxylic acid
CID 107063396
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
CID 54039656
5-[2-(4-chlorophenoxy)ethyl-methylamino]-2-hydroxybenzoic acid
CID 23651697
sodium;5-[4-[2-[[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]amino]ethoxy]phenyl]sulfonyl-2-hydroxybenzoic acid;hydride
CID 173221315

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(C(C)(CC)c2ccc(O)c(C(=O)O)c2)cc1.O=S1(=O)C2=CC(Cl)=C1C=C2.
What is the InChIKey of 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?
The InChIKey is YVJOYMPXFSRFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4.C6H3ClO2S/c1-4-12-24-16-9-6-14(7-10-16)20(3,5-2)15-8-11-18(21)17(13-15)19(22)23;7-5-3-4-1-2-6(5)10(4,8)9/h6-11,13,21H,4-5,12H2,1-3H3,(H,22,23);1-3H.
What are the key properties of 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?
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 has a molecular weight of 503.02 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19106214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).