2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate

C32H57NO5S — CID 20700819

IUPAC2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)OCCCC)cc1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C32H57NO5S/c1-5-9-12-13-14-15-16-17-18-19-21-31(32(34)36-27-28(8-4)20-10-6-2)38-30-24-22-29(23-25-30)33-39(35)37-26-11-7-3/h22-25,28,31,33H,5-21,26-27H2,1-4H3
InChIKeyICPQPYUSFOKJNW-UHFFFAOYSA-N
MW567.88 g/mol
LogP9.31
Rot. Bonds26

About 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate

2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate (PubChem CID 20700819) has the molecular formula C32H57NO5S and a molecular weight of 567.88 g/mol. Its IUPAC name is 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate.

Molecular Properties

Compound Name2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate
PubChem CID20700819
Molecular FormulaC32H57NO5S
Molecular Weight567.88 g/mol
Exact Mass567.40
IUPAC Name2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)OCCCC)cc1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C32H57NO5S/c1-5-9-12-13-14-15-16-17-18-19-21-31(32(34)36-27-28(8-4)20-10-6-2)38-30-24-22-29(23-25-30)33-39(35)37-26-11-7-3/h22-25,28,31,33H,5-21,26-27H2,1-4H3
InChIKeyICPQPYUSFOKJNW-UHFFFAOYSA-N
XLogP9.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.88
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate
CID 54329034
1-(2-ethylhexoxy)-4-(sulfinoamino)benzene
CID 57062457
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
ethyl 2-phenoxydecanoate
CID 101000092
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
CID 69493926
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
2-tetradecyloctadecyl 2-phosphanyloxyhexanoate
CID 19783944
methyl 2-[4-(2-oxopropyl)phenoxy]octanoate
CID 139655960
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
2-ethylhexyl 3-hexylundecanoate
CID 23148711

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate?
The IUPAC name of 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate (CID 20700819) is 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate.
What is the SMILES notation for 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate?
The canonical SMILES for 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate is CCCCCCCCCCCCC(Oc1ccc(NS(=O)OCCCC)cc1)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate?
The InChIKey is ICPQPYUSFOKJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57NO5S/c1-5-9-12-13-14-15-16-17-18-19-21-31(32(34)36-27-28(8-4)20-10-6-2)38-30-24-22-29(23-25-30)33-39(35)37-26-11-7-3/h22-25,28,31,33H,5-21,26-27H2,1-4H3.
What are the key properties of 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate?
2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate has a molecular weight of 567.88 g/mol, XLogP of 9.31, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[4-(butoxysulfinylamino)phenoxy]tetradecanoate is sourced from PubChem (CID 20700819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).