1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate

C36H53ClO7S — CID 58729265

IUPAC1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
SMILESCCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H53ClO7S/c1-11-12-19-43-31(39)35(9,24-45(41,42)27-17-15-25(2)16-18-27)23-36(10,37)32(40)44-20-13-14-26-21-28(33(3,4)5)30(38)29(22-26)34(6,7)8/h15-18,21-22,38H,11-14,19-20,23-24H2,1-10H3
InChIKeySBSMRJFIYQHMRK-UHFFFAOYSA-N
MW665.33 g/mol
LogP7.98
Rot. Bonds14

About 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate

1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate (PubChem CID 58729265) has the molecular formula C36H53ClO7S and a molecular weight of 665.33 g/mol. Its IUPAC name is 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
PubChem CID58729265
Molecular FormulaC36H53ClO7S
Molecular Weight665.33 g/mol
Exact Mass664.32
IUPAC Name1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
SMILESCCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H53ClO7S/c1-11-12-19-43-31(39)35(9,24-45(41,42)27-17-15-25(2)16-18-27)23-36(10,37)32(40)44-20-13-14-26-21-28(33(3,4)5)30(38)29(22-26)34(6,7)8/h15-18,21-22,38H,11-14,19-20,23-24H2,1-10H3
InChIKeySBSMRJFIYQHMRK-UHFFFAOYSA-N
XLogP7.98
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.33
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl] 5-O-butyl 2-chloro-2,4-dimethyl-4-[(4-methylphenyl)sulfonylmethyl]pentanedioate
CID 58729271
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
CID 161279809
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The IUPAC name of 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate (CID 58729265) is 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate is CCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The InChIKey is SBSMRJFIYQHMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53ClO7S/c1-11-12-19-43-31(39)35(9,24-45(41,42)27-17-15-25(2)16-18-27)23-36(10,37)32(40)44-20-13-14-26-21-28(33(3,4)5)30(38)29(22-26)34(6,7)8/h15-18,21-22,38H,11-14,19-20,23-24H2,1-10H3.
What are the key properties of 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate has a molecular weight of 665.33 g/mol, XLogP of 7.98, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate is sourced from PubChem (CID 58729265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).