prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate

C23H26O4S — CID 174395522

IUPACprop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate
SMILESC=CCS(=O)(=O)OC(=O)C(C)(C=Cc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C23H26O4S/c1-3-19-28(25,26)27-22(24)23(2,18-16-21-13-8-5-9-14-21)17-10-15-20-11-6-4-7-12-20/h3-9,11-14,16,18H,1,10,15,17,19H2,2H3
InChIKeySEXMSDSCQFTICR-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.79
Rot. Bonds10

About prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate

prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate (PubChem CID 174395522) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate.

Molecular Properties

Compound Nameprop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate
PubChem CID174395522
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Nameprop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate
SMILESC=CCS(=O)(=O)OC(=O)C(C)(C=Cc1ccccc1)CCCc1ccccc1
InChIInChI=1S/C23H26O4S/c1-3-19-28(25,26)27-22(24)23(2,18-16-21-13-8-5-9-14-21)17-10-15-20-11-6-4-7-12-20/h3-9,11-14,16,18H,1,10,15,17,19H2,2H3
InChIKeySEXMSDSCQFTICR-UHFFFAOYSA-N
XLogP4.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one
CID 146161944
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
2-hydroxy-4-phenyl-2-(2-phenylethyl)but-3-enoic acid
CID 174606516
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid
CID 13110783
prop-2-enyl 2-phenylethanesulfonate
CID 174551127
2-methyl-6-[4-(2-phenylethenyl)phenyl]hexan-2-ol
CID 57130205
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
(E)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 11184674
(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228

Frequently Asked Questions

What is the IUPAC name of prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate?
The IUPAC name of prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate (CID 174395522) is prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate.
What is the SMILES notation for prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate?
The canonical SMILES for prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate is C=CCS(=O)(=O)OC(=O)C(C)(C=Cc1ccccc1)CCCc1ccccc1.
What is the InChIKey of prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate?
The InChIKey is SEXMSDSCQFTICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4S/c1-3-19-28(25,26)27-22(24)23(2,18-16-21-13-8-5-9-14-21)17-10-15-20-11-6-4-7-12-20/h3-9,11-14,16,18H,1,10,15,17,19H2,2H3.
What are the key properties of prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate?
prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate has a molecular weight of 398.52 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylsulfonyl 2-methyl-5-phenyl-2-(2-phenylethenyl)pentanoate is sourced from PubChem (CID 174395522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).