2-ethylhexane-1,1-disulfinate

C8H16O4S2-2 — CID 174747144

IUPAC2-ethylhexane-1,1-disulfinate
SMILESCCCCC(CC)C(S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C8H18O4S2/c1-3-5-6-7(4-2)8(13(9)10)14(11)12/h7-8H,3-6H2,1-2H3,(H,9,10)(H,11,12)/p-2
InChIKeyXJUHNODFAGHXEK-UHFFFAOYSA-L
MW240.35 g/mol
LogP1.29
Rot. Bonds7

About 2-ethylhexane-1,1-disulfinate

2-ethylhexane-1,1-disulfinate (PubChem CID 174747144) has the molecular formula C8H16O4S2-2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-ethylhexane-1,1-disulfinate.

Molecular Properties

Compound Name2-ethylhexane-1,1-disulfinate
PubChem CID174747144
Molecular FormulaC8H16O4S2-2
Molecular Weight240.35 g/mol
Exact Mass240.05
IUPAC Name2-ethylhexane-1,1-disulfinate
SMILESCCCCC(CC)C(S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C8H18O4S2/c1-3-5-6-7(4-2)8(13(9)10)14(11)12/h7-8H,3-6H2,1-2H3,(H,9,10)(H,11,12)/p-2
InChIKeyXJUHNODFAGHXEK-UHFFFAOYSA-L
XLogP1.29
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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5-butyl-6-ethyldodecane
CID 529932
5,7-diethylundecan-6-ol
CID 89253066
heptane-2-sulfinate
CID 57081380
9,10-diethyloctadecane
CID 530164
2-methylhexane-1-sulfinate
CID 57056486
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CID 57226459
3-ethylheptan-2-amine
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6-ethyl-7-pentyltetradecane
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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexane-1,1-disulfinate?
The IUPAC name of 2-ethylhexane-1,1-disulfinate (CID 174747144) is 2-ethylhexane-1,1-disulfinate.
What is the SMILES notation for 2-ethylhexane-1,1-disulfinate?
The canonical SMILES for 2-ethylhexane-1,1-disulfinate is CCCCC(CC)C(S(=O)[O-])S(=O)[O-].
What is the InChIKey of 2-ethylhexane-1,1-disulfinate?
The InChIKey is XJUHNODFAGHXEK-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18O4S2/c1-3-5-6-7(4-2)8(13(9)10)14(11)12/h7-8H,3-6H2,1-2H3,(H,9,10)(H,11,12)/p-2.
What are the key properties of 2-ethylhexane-1,1-disulfinate?
2-ethylhexane-1,1-disulfinate has a molecular weight of 240.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexane-1,1-disulfinate is sourced from PubChem (CID 174747144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).