ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate

C22H28O4S — CID 23047896

IUPACethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate
SMILESCCOC(=O)C(CCC(CC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O4S/c1-4-18(19-9-7-6-8-10-19)13-16-21(22(23)26-5-2)27(24,25)20-14-11-17(3)12-15-20/h6-12,14-15,18,21H,4-5,13,16H2,1-3H3
InChIKeyNHTKEIRDRYMIKE-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.67
Rot. Bonds9

About ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate

ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate (PubChem CID 23047896) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate
PubChem CID23047896
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate
SMILESCCOC(=O)C(CCC(CC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O4S/c1-4-18(19-9-7-6-8-10-19)13-16-21(22(23)26-5-2)27(24,25)20-14-11-17(3)12-15-20/h6-12,14-15,18,21H,4-5,13,16H2,1-3H3
InChIKeyNHTKEIRDRYMIKE-UHFFFAOYSA-N
XLogP4.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate
CID 10714057
ethyl (2R)-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462805
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
5-phenylheptan-2-amine
CID 83936540
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate (CID 23047896) is ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate is CCOC(=O)C(CCC(CC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate?
The InChIKey is NHTKEIRDRYMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-4-18(19-9-7-6-8-10-19)13-16-21(22(23)26-5-2)27(24,25)20-14-11-17(3)12-15-20/h6-12,14-15,18,21H,4-5,13,16H2,1-3H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate?
ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate has a molecular weight of 388.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate is sourced from PubChem (CID 23047896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).