dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid

C16H36O9S3 — CID 175377714

IUPACdibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid
SMILESCC(CCS(=O)(=O)O)C(C)CCS(=O)(=O)O.CCCCOS(=O)OCCCC
InChIInChI=1S/C8H18O6S2.C8H18O3S/c1-7(3-5-15(9,10)11)8(2)4-6-16(12,13)14;1-3-5-7-10-12(9)11-8-6-4-2/h7-8H,3-6H2,1-2H3,(H,9,10,11)(H,12,13,14);3-8H2,1-2H3
InChIKeyHHBQMAGQRKGDBP-UHFFFAOYSA-N
MW468.66 g/mol
LogP3.01
Rot. Bonds15

About dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid

dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid (PubChem CID 175377714) has the molecular formula C16H36O9S3 and a molecular weight of 468.66 g/mol. Its IUPAC name is dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid.

Molecular Properties

Compound Namedibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid
PubChem CID175377714
Molecular FormulaC16H36O9S3
Molecular Weight468.66 g/mol
Exact Mass468.15
IUPAC Namedibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid
SMILESCC(CCS(=O)(=O)O)C(C)CCS(=O)(=O)O.CCCCOS(=O)OCCCC
InChIInChI=1S/C8H18O6S2.C8H18O3S/c1-7(3-5-15(9,10)11)8(2)4-6-16(12,13)14;1-3-5-7-10-12(9)11-8-6-4-2/h7-8H,3-6H2,1-2H3,(H,9,10,11)(H,12,13,14);3-8H2,1-2H3
InChIKeyHHBQMAGQRKGDBP-UHFFFAOYSA-N
XLogP3.01
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butyl tetradecyl sulfite
CID 6420804
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CID 6426990
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CID 123492178
pentadecyl pentyl sulfite
CID 6421054
butyl sulfino sulfite
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3-methoxynonadecane-1-sulfonic acid
CID 18935675
(4-methoxy-2-methylbutyl) undecyl sulfite
CID 6421838
3-(octylamino)butane-1-sulfonic acid
CID 146216450
3-hydroxy-3-propoxypropane-1-sulfonic acid
CID 141264986
butane-1-sulfonic acid;sulfane
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CID 172853428
CID 172853428
bis(butane-1-sulfonic acid);propane-1,3-diol
CID 87128692

Frequently Asked Questions

What is the IUPAC name of dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid?
The IUPAC name of dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid (CID 175377714) is dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid.
What is the SMILES notation for dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid?
The canonical SMILES for dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid is CC(CCS(=O)(=O)O)C(C)CCS(=O)(=O)O.CCCCOS(=O)OCCCC.
What is the InChIKey of dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid?
The InChIKey is HHBQMAGQRKGDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S2.C8H18O3S/c1-7(3-5-15(9,10)11)8(2)4-6-16(12,13)14;1-3-5-7-10-12(9)11-8-6-4-2/h7-8H,3-6H2,1-2H3,(H,9,10,11)(H,12,13,14);3-8H2,1-2H3.
What are the key properties of dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid?
dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid has a molecular weight of 468.66 g/mol, XLogP of 3.01, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl sulfite;3,4-dimethylhexane-1,6-disulfonic acid is sourced from PubChem (CID 175377714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).