5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid

C21H24O6S — CID 67790866

IUPAC5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(OCC(C2CCCCC2)S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C21H24O6S/c22-19-12-11-16(13-18(19)21(23)24)27-14-20(15-7-3-1-4-8-15)28(25,26)17-9-5-2-6-10-17/h2,5-6,9-13,15,20,22H,1,3-4,7-8,14H2,(H,23,24)
InChIKeyAAWXAWFVNWVWSJ-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.89
Rot. Bonds7

About 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid

5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid (PubChem CID 67790866) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid
PubChem CID67790866
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(OCC(C2CCCCC2)S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C21H24O6S/c22-19-12-11-16(13-18(19)21(23)24)27-14-20(15-7-3-1-4-8-15)28(25,26)17-9-5-2-6-10-17/h2,5-6,9-13,15,20,22H,1,3-4,7-8,14H2,(H,23,24)
InChIKeyAAWXAWFVNWVWSJ-UHFFFAOYSA-N
XLogP3.89
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid (CID 67790866) is 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid is O=C(O)c1cc(OCC(C2CCCCC2)S(=O)(=O)c2ccccc2)ccc1O.
What is the InChIKey of 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid?
The InChIKey is AAWXAWFVNWVWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6S/c22-19-12-11-16(13-18(19)21(23)24)27-14-20(15-7-3-1-4-8-15)28(25,26)17-9-5-2-6-10-17/h2,5-6,9-13,15,20,22H,1,3-4,7-8,14H2,(H,23,24).
What are the key properties of 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid?
5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid has a molecular weight of 404.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)-2-cyclohexylethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 67790866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).