4,6-dicarboxyhexan-2-yl(oxo)sulfanium

C8H13O5S+ — CID 174058911

IUPAC4,6-dicarboxyhexan-2-yl(oxo)sulfanium
SMILESCC(CC(CCC(=O)O)C(=O)O)[S+]=O
InChIInChI=1S/C8H12O5S/c1-5(14-13)4-6(8(11)12)2-3-7(9)10/h5-6H,2-4H2,1H3,(H-,9,10,11,12)/p+1
InChIKeyWAUFGDYYHPRZLL-UHFFFAOYSA-O
MW221.25 g/mol
LogP0.76
Rot. Bonds7

About 4,6-dicarboxyhexan-2-yl(oxo)sulfanium

4,6-dicarboxyhexan-2-yl(oxo)sulfanium (PubChem CID 174058911) has the molecular formula C8H13O5S+ and a molecular weight of 221.25 g/mol. Its IUPAC name is 4,6-dicarboxyhexan-2-yl(oxo)sulfanium.

Molecular Properties

Compound Name4,6-dicarboxyhexan-2-yl(oxo)sulfanium
PubChem CID174058911
Molecular FormulaC8H13O5S+
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name4,6-dicarboxyhexan-2-yl(oxo)sulfanium
SMILESCC(CC(CCC(=O)O)C(=O)O)[S+]=O
InChIInChI=1S/C8H12O5S/c1-5(14-13)4-6(8(11)12)2-3-7(9)10/h5-6H,2-4H2,1H3,(H-,9,10,11,12)/p+1
InChIKeyWAUFGDYYHPRZLL-UHFFFAOYSA-O
XLogP0.76
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid
CID 170013158
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
1-carboxypropan-2-yl(oxo)sulfanium
CID 174263103
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524
5-methylhexane-1,3,5-tricarboxylic acid
CID 167346371
2-(3-hydroxypentyl)pentanedioic acid
CID 134211777
2-heptylpentanedioic acid
CID 18353896
(2R,4S)-2,4-dimethylheptanedioic acid
CID 177439281
icosane-1,3,7-tricarboxylic acid
CID 141268495
calcium;hydride;2-methylpentanedioic acid
CID 173414295

Frequently Asked Questions

What is the IUPAC name of 4,6-dicarboxyhexan-2-yl(oxo)sulfanium?
The IUPAC name of 4,6-dicarboxyhexan-2-yl(oxo)sulfanium (CID 174058911) is 4,6-dicarboxyhexan-2-yl(oxo)sulfanium.
What is the SMILES notation for 4,6-dicarboxyhexan-2-yl(oxo)sulfanium?
The canonical SMILES for 4,6-dicarboxyhexan-2-yl(oxo)sulfanium is CC(CC(CCC(=O)O)C(=O)O)[S+]=O.
What is the InChIKey of 4,6-dicarboxyhexan-2-yl(oxo)sulfanium?
The InChIKey is WAUFGDYYHPRZLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12O5S/c1-5(14-13)4-6(8(11)12)2-3-7(9)10/h5-6H,2-4H2,1H3,(H-,9,10,11,12)/p+1.
What are the key properties of 4,6-dicarboxyhexan-2-yl(oxo)sulfanium?
4,6-dicarboxyhexan-2-yl(oxo)sulfanium has a molecular weight of 221.25 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dicarboxyhexan-2-yl(oxo)sulfanium is sourced from PubChem (CID 174058911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).