4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid

C19H18N2O6S — CID 57006457

IUPAC4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(O)Cc2ncc[nH]2)cc1
InChIInChI=1S/C19H18N2O6S/c1-28(25,26)17-10-13(19(23)24)4-7-16(17)27-14-5-2-12(3-6-14)15(22)11-18-20-8-9-21-18/h2-10,15,22H,11H2,1H3,(H,20,21)(H,23,24)
InChIKeyNQRLGNAXMGMFDW-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.58
Rot. Bonds7

About 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid

4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid (PubChem CID 57006457) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid
PubChem CID57006457
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(O)Cc2ncc[nH]2)cc1
InChIInChI=1S/C19H18N2O6S/c1-28(25,26)17-10-13(19(23)24)4-7-16(17)27-14-5-2-12(3-6-14)15(22)11-18-20-8-9-21-18/h2-10,15,22H,11H2,1H3,(H,20,21)(H,23,24)
InChIKeyNQRLGNAXMGMFDW-UHFFFAOYSA-N
XLogP2.58
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid?
The IUPAC name of 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid (CID 57006457) is 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid?
The canonical SMILES for 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(O)Cc2ncc[nH]2)cc1.
What is the InChIKey of 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid?
The InChIKey is NQRLGNAXMGMFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-28(25,26)17-10-13(19(23)24)4-7-16(17)27-14-5-2-12(3-6-14)15(22)11-18-20-8-9-21-18/h2-10,15,22H,11H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid?
4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid has a molecular weight of 402.43 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 57006457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).