dihexan-3-yl methanedisulfonate

C13H28O6S2 — CID 89482939

IUPACdihexan-3-yl methanedisulfonate
SMILESCCCC(CC)OS(=O)(=O)CS(=O)(=O)OC(CC)CCC
InChIInChI=1S/C13H28O6S2/c1-5-9-12(7-3)18-20(14,15)11-21(16,17)19-13(8-4)10-6-2/h12-13H,5-11H2,1-4H3
InChIKeyVOCVBEGAVYHSPV-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.79
Rot. Bonds12

About dihexan-3-yl methanedisulfonate

dihexan-3-yl methanedisulfonate (PubChem CID 89482939) has the molecular formula C13H28O6S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is dihexan-3-yl methanedisulfonate.

Molecular Properties

Compound Namedihexan-3-yl methanedisulfonate
PubChem CID89482939
Molecular FormulaC13H28O6S2
Molecular Weight344.50 g/mol
Exact Mass344.13
IUPAC Namedihexan-3-yl methanedisulfonate
SMILESCCCC(CC)OS(=O)(=O)CS(=O)(=O)OC(CC)CCC
InChIInChI=1S/C13H28O6S2/c1-5-9-12(7-3)18-20(14,15)11-21(16,17)19-13(8-4)10-6-2/h12-13H,5-11H2,1-4H3
InChIKeyVOCVBEGAVYHSPV-UHFFFAOYSA-N
XLogP2.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

dihexan-3-yl sulfate
CID 19695163
octan-4-yloxysulfonylmethanesulfonic acid
CID 90417516
decan-3-yl hydrogen sulfate
CID 88755449
hexan-3-yloxy(oxo)phosphanium
CID 123426808
2-ethylsulfonyloxybutyl ethanesulfonate
CID 87128194
2-hexan-3-yloxysulfonylbenzenesulfonic acid
CID 90416219
hexan-3-yloxyalumane
CID 173043505
trihexan-3-yl phosphate
CID 22497582
ethyl hexadecan-4-yl sulfate
CID 174417730
trihexan-3-yl phosphite
CID 88792462
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
hexan-3-yl hydrogen sulfite
CID 57267799

Frequently Asked Questions

What is the IUPAC name of dihexan-3-yl methanedisulfonate?
The IUPAC name of dihexan-3-yl methanedisulfonate (CID 89482939) is dihexan-3-yl methanedisulfonate.
What is the SMILES notation for dihexan-3-yl methanedisulfonate?
The canonical SMILES for dihexan-3-yl methanedisulfonate is CCCC(CC)OS(=O)(=O)CS(=O)(=O)OC(CC)CCC.
What is the InChIKey of dihexan-3-yl methanedisulfonate?
The InChIKey is VOCVBEGAVYHSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O6S2/c1-5-9-12(7-3)18-20(14,15)11-21(16,17)19-13(8-4)10-6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of dihexan-3-yl methanedisulfonate?
dihexan-3-yl methanedisulfonate has a molecular weight of 344.50 g/mol, XLogP of 2.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihexan-3-yl methanedisulfonate is sourced from PubChem (CID 89482939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).