[(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate

C27H54O7S2 — CID 98213875

IUPAC[(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](COCCS(=O)(=O)CCCCCC)CS(=O)(=O)CCCCCC
InChIInChI=1S/C27H54O7S2/c1-4-7-10-13-14-15-16-19-27(28)34-26(25-36(31,32)22-18-12-9-6-3)24-33-20-23-35(29,30)21-17-11-8-5-2/h26H,4-25H2,1-3H3/t26-/m0/s1
InChIKeyKYPWSUDTICKANV-SANMLTNESA-N
MW554.86 g/mol
LogP6.05
Rot. Bonds26

About [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate

[(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate (PubChem CID 98213875) has the molecular formula C27H54O7S2 and a molecular weight of 554.86 g/mol. Its IUPAC name is [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate.

Molecular Properties

Compound Name[(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate
PubChem CID98213875
Molecular FormulaC27H54O7S2
Molecular Weight554.86 g/mol
Exact Mass554.33
IUPAC Name[(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](COCCS(=O)(=O)CCCCCC)CS(=O)(=O)CCCCCC
InChIInChI=1S/C27H54O7S2/c1-4-7-10-13-14-15-16-19-27(28)34-26(25-36(31,32)22-18-12-9-6-3)24-33-20-23-35(29,30)21-17-11-8-5-2/h26H,4-25H2,1-3H3/t26-/m0/s1
InChIKeyKYPWSUDTICKANV-SANMLTNESA-N
XLogP6.05
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate
CID 23498296
[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 134215310
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate?
The IUPAC name of [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate (CID 98213875) is [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate.
What is the SMILES notation for [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate?
The canonical SMILES for [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate is CCCCCCCCCC(=O)O[C@@H](COCCS(=O)(=O)CCCCCC)CS(=O)(=O)CCCCCC.
What is the InChIKey of [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate?
The InChIKey is KYPWSUDTICKANV-SANMLTNESA-N. The full InChI is InChI=1S/C27H54O7S2/c1-4-7-10-13-14-15-16-19-27(28)34-26(25-36(31,32)22-18-12-9-6-3)24-33-20-23-35(29,30)21-17-11-8-5-2/h26H,4-25H2,1-3H3/t26-/m0/s1.
What are the key properties of [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate?
[(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate has a molecular weight of 554.86 g/mol, XLogP of 6.05, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hexylsulfonyl-3-(2-hexylsulfonylethoxy)propan-2-yl] decanoate is sourced from PubChem (CID 98213875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).