6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate

C19H28O5S — CID 19745505

IUPAC6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCS(=O)(=O)c1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H28O5S/c1-14(2)17-13-16(9-10-18(17)20)25(22,23)12-8-6-5-7-11-24-19(21)15(3)4/h9-10,13-14,20H,3,5-8,11-12H2,1-2,4H3
InChIKeyQTKLASJZGYRCLE-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.97
Rot. Bonds10

About 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate

6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate (PubChem CID 19745505) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate
PubChem CID19745505
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCS(=O)(=O)c1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H28O5S/c1-14(2)17-13-16(9-10-18(17)20)25(22,23)12-8-6-5-7-11-24-19(21)15(3)4/h9-10,13-14,20H,3,5-8,11-12H2,1-2,4H3
InChIKeyQTKLASJZGYRCLE-UHFFFAOYSA-N
XLogP3.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(4-hydroxy-3-methylphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745500
8-(4-hydroxyphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745508
3-(4-hydroxy-3-propan-2-ylphenyl)sulfonylpropyl prop-2-enoate
CID 19745480
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 150357429
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
CID 11267383
4-[methyl-(4-methylphenyl)sulfonylsulfamoyl]butyl 2-methylprop-2-enoate
CID 23554070
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate?
The IUPAC name of 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate (CID 19745505) is 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCS(=O)(=O)c1ccc(O)c(C(C)C)c1.
What is the InChIKey of 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate?
The InChIKey is QTKLASJZGYRCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5S/c1-14(2)17-13-16(9-10-18(17)20)25(22,23)12-8-6-5-7-11-24-19(21)15(3)4/h9-10,13-14,20H,3,5-8,11-12H2,1-2,4H3.
What are the key properties of 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate?
6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate has a molecular weight of 368.50 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3-propan-2-ylphenyl)sulfonylhexyl 2-methylprop-2-enoate is sourced from PubChem (CID 19745505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).