propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate

C26H44O3S — CID 10982981

IUPACpropan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
SMILESCCCCCCCCCCCCCCC(C(=O)OC(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C26H44O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(26(27)29-22(2)3)30(28)24-20-18-23(4)19-21-24/h18-22,25H,5-17H2,1-4H3/t25?,30-/m0/s1
InChIKeyFQDZHIBMKLGRGX-QNGSWNHHSA-N
MW436.70 g/mol
LogP7.51
Rot. Bonds17

About propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate

propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate (PubChem CID 10982981) has the molecular formula C26H44O3S and a molecular weight of 436.70 g/mol. Its IUPAC name is propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
PubChem CID10982981
Molecular FormulaC26H44O3S
Molecular Weight436.70 g/mol
Exact Mass436.30
IUPAC Namepropan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
SMILESCCCCCCCCCCCCCCC(C(=O)OC(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C26H44O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(26(27)29-22(2)3)30(28)24-20-18-23(4)19-21-24/h18-22,25H,5-17H2,1-4H3/t25?,30-/m0/s1
InChIKeyFQDZHIBMKLGRGX-QNGSWNHHSA-N
XLogP7.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]octanamide
CID 11483818
(2R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-trimethylsilyloctan-3-ol
CID 10569182
ethyl (7R)-7-hydroxy-8-[(R)-(4-methylphenyl)sulfinyl]nonanoate
CID 11302252
dipropan-2-yl 2-octylpropanedioate
CID 18370785
propan-2-yl 2-pentyloctanoate
CID 130235852
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol
CID 102414482
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
(2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid
CID 67916864
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
propan-2-yl 2-phenylheptanoate
CID 11075819
(2S)-2-hydroxy-2-[(1R)-1-(4-methylphenyl)sulfinylethyl]pentanamide
CID 102330116

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate?
The IUPAC name of propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate (CID 10982981) is propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate.
What is the SMILES notation for propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate?
The canonical SMILES for propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate is CCCCCCCCCCCCCCC(C(=O)OC(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate?
The InChIKey is FQDZHIBMKLGRGX-QNGSWNHHSA-N. The full InChI is InChI=1S/C26H44O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25(26(27)29-22(2)3)30(28)24-20-18-23(4)19-21-24/h18-22,25H,5-17H2,1-4H3/t25?,30-/m0/s1.
What are the key properties of propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate?
propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate has a molecular weight of 436.70 g/mol, XLogP of 7.51, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate is sourced from PubChem (CID 10982981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).