About 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate
5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate (PubChem CID 90377918) has the molecular formula C27H26ClN2O4S-
and a molecular weight of 510.04 g/mol. Its IUPAC name is 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate.
Molecular Properties
| Compound Name | 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate |
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| PubChem CID | 90377918 |
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| Molecular Formula | C27H26ClN2O4S- |
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| Molecular Weight | 510.04 g/mol |
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| Exact Mass | 509.13 |
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| IUPAC Name | 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate |
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| SMILES | CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(=O)[O-])c3)cc2)c(CCc2ccccc2Cl)n1 |
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| InChI | InChI=1S/C27H27ClN2O4S/c1-27(2,32)25-16-30(26(29-25)14-11-19-5-3-4-6-23(19)28)22-12-9-18(10-13-22)20-7-8-21(17-31)24(15-20)35(33)34/h3-10,12-13,15-16,31-32H,11,14,17H2,1-2H3,(H,33,34)/p-1 |
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| InChIKey | GPJBXXUIVUUTTR-UHFFFAOYSA-M |
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| XLogP | 4.94 |
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| TPSA | 98.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.04 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate?
The IUPAC name of 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate (CID 90377918) is 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate.
What is the SMILES notation for 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate?
The canonical SMILES for 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate is CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(=O)[O-])c3)cc2)c(CCc2ccccc2Cl)n1.
What is the InChIKey of 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate?
The InChIKey is GPJBXXUIVUUTTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27ClN2O4S/c1-27(2,32)25-16-30(26(29-25)14-11-19-5-3-4-6-23(19)28)22-12-9-18(10-13-22)20-7-8-21(17-31)24(15-20)35(33)34/h3-10,12-13,15-16,31-32H,11,14,17H2,1-2H3,(H,33,34)/p-1.
What are the key properties of 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate?
5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate has a molecular weight of 510.04 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate is sourced from PubChem (CID 90377918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).