2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate

C19H18N2O6S — CID 67663038

IUPAC2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OCCO)ccc1Oc1ccccc1-c1ncc[nH]1
InChIInChI=1S/C19H18N2O6S/c1-28(24,25)17-12-13(19(23)26-11-10-22)6-7-16(17)27-15-5-3-2-4-14(15)18-20-8-9-21-18/h2-9,12,22H,10-11H2,1H3,(H,20,21)
InChIKeyKRFIIHXISKCEDO-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.42
Rot. Bonds7

About 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate

2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate (PubChem CID 67663038) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
PubChem CID67663038
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OCCO)ccc1Oc1ccccc1-c1ncc[nH]1
InChIInChI=1S/C19H18N2O6S/c1-28(24,25)17-12-13(19(23)26-11-10-22)6-7-16(17)27-15-5-3-2-4-14(15)18-20-8-9-21-18/h2-9,12,22H,10-11H2,1H3,(H,20,21)
InChIKeyKRFIIHXISKCEDO-UHFFFAOYSA-N
XLogP2.42
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
The IUPAC name of 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate (CID 67663038) is 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate.
What is the SMILES notation for 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
The canonical SMILES for 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate is CS(=O)(=O)c1cc(C(=O)OCCO)ccc1Oc1ccccc1-c1ncc[nH]1.
What is the InChIKey of 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
The InChIKey is KRFIIHXISKCEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-28(24,25)17-12-13(19(23)26-11-10-22)6-7-16(17)27-15-5-3-2-4-14(15)18-20-8-9-21-18/h2-9,12,22H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate has a molecular weight of 402.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate is sourced from PubChem (CID 67663038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).