propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate

C20H32O4S — CID 10666740

IUPACpropan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate
SMILESCC(C)OC(=O)CCCCCCCCC(O)CS(=O)c1ccccc1
InChIInChI=1S/C20H32O4S/c1-17(2)24-20(22)15-11-6-4-3-5-8-12-18(21)16-25(23)19-13-9-7-10-14-19/h7,9-10,13-14,17-18,21H,3-6,8,11-12,15-16H2,1-2H3
InChIKeyYQWIRWUJJIJGGE-UHFFFAOYSA-N
MW368.54 g/mol
LogP4.23
Rot. Bonds13

About propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate

propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate (PubChem CID 10666740) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate.

Molecular Properties

Compound Namepropan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate
PubChem CID10666740
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Namepropan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate
SMILESCC(C)OC(=O)CCCCCCCCC(O)CS(=O)c1ccccc1
InChIInChI=1S/C20H32O4S/c1-17(2)24-20(22)15-11-6-4-3-5-8-12-18(21)16-25(23)19-13-9-7-10-14-19/h7,9-10,13-14,17-18,21H,3-6,8,11-12,15-16H2,1-2H3
InChIKeyYQWIRWUJJIJGGE-UHFFFAOYSA-N
XLogP4.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 141448734
(2S)-1-[(S)-phenylsulfinyl]propan-2-ol
CID 11206200
propan-2-yl 5-hydroxydodecanoate
CID 14065444
propan-2-yl 4-phenoxybutanoate
CID 71627864
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
propan-2-yl 6-methylheptanoate
CID 23338189
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
CID 102124375
propan-2-yl 12,12-di(propan-2-yloxy)dodecanoate
CID 15882461
propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
propan-2-yl undecanoate
CID 3016538

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate?
The IUPAC name of propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate (CID 10666740) is propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate.
What is the SMILES notation for propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate?
The canonical SMILES for propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate is CC(C)OC(=O)CCCCCCCCC(O)CS(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate?
The InChIKey is YQWIRWUJJIJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-17(2)24-20(22)15-11-6-4-3-5-8-12-18(21)16-25(23)19-13-9-7-10-14-19/h7,9-10,13-14,17-18,21H,3-6,8,11-12,15-16H2,1-2H3.
What are the key properties of propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate?
propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate has a molecular weight of 368.54 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate is sourced from PubChem (CID 10666740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).