2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate

C24H41O5PS — CID 139768695

IUPAC2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCP(CCCC)(CCCC)(CCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H41O5PS/c1-6-10-18-30(19-11-7-2,20-12-8-3,21-17-28-24(25)9-4)29-31(26,27)23-15-13-22(5)14-16-23/h9,13-16H,4,6-8,10-12,17-21H2,1-3,5H3
InChIKeyMLZDEKVCBCWZCB-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.30
Rot. Bonds16

About 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate

2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate (PubChem CID 139768695) has the molecular formula C24H41O5PS and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate
PubChem CID139768695
Molecular FormulaC24H41O5PS
Molecular Weight472.63 g/mol
Exact Mass472.24
IUPAC Name2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCP(CCCC)(CCCC)(CCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H41O5PS/c1-6-10-18-30(19-11-7-2,20-12-8-3,21-17-28-24(25)9-4)29-31(26,27)23-15-13-22(5)14-16-23/h9,13-16H,4,6-8,10-12,17-21H2,1-3,5H3
InChIKeyMLZDEKVCBCWZCB-UHFFFAOYSA-N
XLogP6.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
CID 172711616
4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
CID 89405907
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate
CID 170853349
2-hydroxyethyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonyloxyethyl prop-2-enoate
CID 86759870
butyl prop-2-enoate;1,2-xylene
CID 70409011
2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate
CID 175182985
dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate
CID 87720495
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 132507052
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962

Frequently Asked Questions

What is the IUPAC name of 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate?
The IUPAC name of 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate (CID 139768695) is 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate is C=CC(=O)OCCP(CCCC)(CCCC)(CCCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate?
The InChIKey is MLZDEKVCBCWZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41O5PS/c1-6-10-18-30(19-11-7-2,20-12-8-3,21-17-28-24(25)9-4)29-31(26,27)23-15-13-22(5)14-16-23/h9,13-16H,4,6-8,10-12,17-21H2,1-3,5H3.
What are the key properties of 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate?
2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate has a molecular weight of 472.63 g/mol, XLogP of 6.30, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate is sourced from PubChem (CID 139768695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).