[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite

C26H54O11S5 — CID 59875093

IUPAC[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite
SMILESCCC[C@@](C)(COCCS(=O)[C@@](C)(CCC)COS(=O)OC)S(=O)CCOC[C@](C)(CCC)S(=O)CCOS(=O)OC
InChIInChI=1S/C26H54O11S5/c1-9-12-24(4,21-35-16-19-39(28)26(6,14-11-3)23-37-42(31)33-8)38(27)18-15-34-22-25(5,13-10-2)40(29)20-17-36-41(30)32-7/h9-23H2,1-8H3/t24-,25-,26-,38?,39?,40?,41?,42?/m0/s1
InChIKeyRISNQJXTYYVKSA-ASUMJDMJSA-N
MW703.04 g/mol
LogP3.43
Rot. Bonds28

About [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite

[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite (PubChem CID 59875093) has the molecular formula C26H54O11S5 and a molecular weight of 703.04 g/mol. Its IUPAC name is [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite.

Molecular Properties

Compound Name[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite
PubChem CID59875093
Molecular FormulaC26H54O11S5
Molecular Weight703.04 g/mol
Exact Mass702.23
IUPAC Name[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite
SMILESCCC[C@@](C)(COCCS(=O)[C@@](C)(CCC)COS(=O)OC)S(=O)CCOC[C@](C)(CCC)S(=O)CCOS(=O)OC
InChIInChI=1S/C26H54O11S5/c1-9-12-24(4,21-35-16-19-39(28)26(6,14-11-3)23-37-42(31)33-8)38(27)18-15-34-22-25(5,13-10-2)40(29)20-17-36-41(30)32-7/h9-23H2,1-8H3/t24-,25-,26-,38?,39?,40?,41?,42?/m0/s1
InChIKeyRISNQJXTYYVKSA-ASUMJDMJSA-N
XLogP3.43
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.04
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite?
The IUPAC name of [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite (CID 59875093) is [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite.
What is the SMILES notation for [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite?
The canonical SMILES for [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite is CCC[C@@](C)(COCCS(=O)[C@@](C)(CCC)COS(=O)OC)S(=O)CCOC[C@](C)(CCC)S(=O)CCOS(=O)OC.
What is the InChIKey of [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite?
The InChIKey is RISNQJXTYYVKSA-ASUMJDMJSA-N. The full InChI is InChI=1S/C26H54O11S5/c1-9-12-24(4,21-35-16-19-39(28)26(6,14-11-3)23-37-42(31)33-8)38(27)18-15-34-22-25(5,13-10-2)40(29)20-17-36-41(30)32-7/h9-23H2,1-8H3/t24-,25-,26-,38?,39?,40?,41?,42?/m0/s1.
What are the key properties of [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite?
[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite has a molecular weight of 703.04 g/mol, XLogP of 3.43, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfinyloxyethylsulfinyl)-2-methylpentoxy]ethylsulfinyl]-2-methylpentoxy]ethylsulfinyl]-2-methylpentyl] methyl sulfite is sourced from PubChem (CID 59875093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).