benzhydryl 3-(4-methylphenyl)sulfonylpropanoate

C23H22O4S — CID 1309980

IUPACbenzhydryl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O4S/c1-18-12-14-21(15-13-18)28(25,26)17-16-22(24)27-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,23H,16-17H2,1H3
InChIKeySXQMKHSVWXLKAD-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.49
Rot. Bonds7

About benzhydryl 3-(4-methylphenyl)sulfonylpropanoate

benzhydryl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 1309980) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is benzhydryl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namebenzhydryl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID1309980
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Namebenzhydryl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O4S/c1-18-12-14-21(15-13-18)28(25,26)17-16-22(24)27-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,23H,16-17H2,1H3
InChIKeySXQMKHSVWXLKAD-UHFFFAOYSA-N
XLogP4.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of benzhydryl 3-(4-methylphenyl)sulfonylpropanoate (CID 1309980) is benzhydryl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for benzhydryl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for benzhydryl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is SXQMKHSVWXLKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c1-18-12-14-21(15-13-18)28(25,26)17-16-22(24)27-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,23H,16-17H2,1H3.
What are the key properties of benzhydryl 3-(4-methylphenyl)sulfonylpropanoate?
benzhydryl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 394.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 1309980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).