2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate

C12H28O6S2-2 — CID 164995668

IUPAC2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate
SMILESC.CCC(C)CS(=O)(=O)[O-].CCC(CC)CS(=O)(=O)[O-]
InChIInChI=1S/C6H14O3S.C5H12O3S.CH4/c1-3-6(4-2)5-10(7,8)9;1-3-5(2)4-9(6,7)8;/h6H,3-5H2,1-2H3,(H,7,8,9);5H,3-4H2,1-2H3,(H,6,7,8);1H4/p-2
InChIKeyHNEXAHXOXGQRDP-UHFFFAOYSA-L
MW332.48 g/mol
LogP2.18
Rot. Bonds7

About 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate

2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate (PubChem CID 164995668) has the molecular formula C12H28O6S2-2 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate.

Molecular Properties

Compound Name2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate
PubChem CID164995668
Molecular FormulaC12H28O6S2-2
Molecular Weight332.48 g/mol
Exact Mass332.13
IUPAC Name2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate
SMILESC.CCC(C)CS(=O)(=O)[O-].CCC(CC)CS(=O)(=O)[O-]
InChIInChI=1S/C6H14O3S.C5H12O3S.CH4/c1-3-6(4-2)5-10(7,8)9;1-3-5(2)4-9(6,7)8;/h6H,3-5H2,1-2H3,(H,7,8,9);5H,3-4H2,1-2H3,(H,6,7,8);1H4/p-2
InChIKeyHNEXAHXOXGQRDP-UHFFFAOYSA-L
XLogP2.18
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate?
The IUPAC name of 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate (CID 164995668) is 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate.
What is the SMILES notation for 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate?
The canonical SMILES for 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate is C.CCC(C)CS(=O)(=O)[O-].CCC(CC)CS(=O)(=O)[O-].
What is the InChIKey of 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate?
The InChIKey is HNEXAHXOXGQRDP-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14O3S.C5H12O3S.CH4/c1-3-6(4-2)5-10(7,8)9;1-3-5(2)4-9(6,7)8;/h6H,3-5H2,1-2H3,(H,7,8,9);5H,3-4H2,1-2H3,(H,6,7,8);1H4/p-2.
What are the key properties of 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate?
2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate has a molecular weight of 332.48 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate is sourced from PubChem (CID 164995668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).