2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid

C26H54As2O4S2 — CID 87757190

IUPAC2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid
SMILESCCCCCCCCCC(S[As](C)C)C(=O)O.C[As](C)SCCCCCCCCCCC(=O)O
InChIInChI=1S/2C13H27AsO2S/c1-14(2)17-12-10-8-6-4-3-5-7-9-11-13(15)16;1-4-5-6-7-8-9-10-11-12(13(15)16)17-14(2)3/h3-12H2,1-2H3,(H,15,16);12H,4-11H2,1-3H3,(H,15,16)
InChIKeyQVENPRPHZYNRSY-UHFFFAOYSA-N
MW644.69 g/mol
LogP9.13
Rot. Bonds23

About 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid

2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid (PubChem CID 87757190) has the molecular formula C26H54As2O4S2 and a molecular weight of 644.69 g/mol. Its IUPAC name is 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid.

Molecular Properties

Compound Name2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid
PubChem CID87757190
Molecular FormulaC26H54As2O4S2
Molecular Weight644.69 g/mol
Exact Mass644.19
IUPAC Name2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid
SMILESCCCCCCCCCC(S[As](C)C)C(=O)O.C[As](C)SCCCCCCCCCCC(=O)O
InChIInChI=1S/2C13H27AsO2S/c1-14(2)17-12-10-8-6-4-3-5-7-9-11-13(15)16;1-4-5-6-7-8-9-10-11-12(13(15)16)17-14(2)3/h3-12H2,1-2H3,(H,15,16);12H,4-11H2,1-3H3,(H,15,16)
InChIKeyQVENPRPHZYNRSY-UHFFFAOYSA-N
XLogP9.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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dodecanoic acid;2-hexyldodecanoic acid
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2-octylheptanedioic acid
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hexanedioic acid;2-octyldodecanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid?
The IUPAC name of 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid (CID 87757190) is 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid.
What is the SMILES notation for 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid?
The canonical SMILES for 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid is CCCCCCCCCC(S[As](C)C)C(=O)O.C[As](C)SCCCCCCCCCCC(=O)O.
What is the InChIKey of 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid?
The InChIKey is QVENPRPHZYNRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H27AsO2S/c1-14(2)17-12-10-8-6-4-3-5-7-9-11-13(15)16;1-4-5-6-7-8-9-10-11-12(13(15)16)17-14(2)3/h3-12H2,1-2H3,(H,15,16);12H,4-11H2,1-3H3,(H,15,16).
What are the key properties of 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid?
2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid has a molecular weight of 644.69 g/mol, XLogP of 9.13, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid is sourced from PubChem (CID 87757190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).