[(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol

C19H22O5S — CID 124522964

IUPAC[(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol
SMILESCCS(=O)(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)OC[C@H](CO)O1
InChIInChI=1S/C19H22O5S/c1-2-25(21,22)14-19(23-13-18(12-20)24-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,20H,2,12-14H2,1H3/t18-,19-/m0/s1
InChIKeyCTRJYALJCLKXJQ-OALUTQOASA-N
MW362.45 g/mol
LogP2.35
Rot. Bonds6

About [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol

[(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol (PubChem CID 124522964) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol
PubChem CID124522964
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Name[(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol
SMILESCCS(=O)(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)OC[C@H](CO)O1
InChIInChI=1S/C19H22O5S/c1-2-25(21,22)14-19(23-13-18(12-20)24-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,20H,2,12-14H2,1H3/t18-,19-/m0/s1
InChIKeyCTRJYALJCLKXJQ-OALUTQOASA-N
XLogP2.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol (CID 124522964) is [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol is CCS(=O)(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)OC[C@H](CO)O1.
What is the InChIKey of [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is CTRJYALJCLKXJQ-OALUTQOASA-N. The full InChI is InChI=1S/C19H22O5S/c1-2-25(21,22)14-19(23-13-18(12-20)24-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,20H,2,12-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol?
[(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 362.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(ethylsulfonylmethyl)-2-(4-phenylphenyl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 124522964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).