decane-4-sulfinic acid

C10H22O2S — CID 57421684

IUPACdecane-4-sulfinic acid
SMILESCCCCCCC(CCC)S(=O)O
InChIInChI=1S/C10H22O2S/c1-3-5-6-7-9-10(8-4-2)13(11)12/h10H,3-9H2,1-2H3,(H,11,12)
InChIKeyJQKBXILLNUVUSI-UHFFFAOYSA-N
MW206.35 g/mol
LogP3.35
Rot. Bonds8

About decane-4-sulfinic acid

decane-4-sulfinic acid (PubChem CID 57421684) has the molecular formula C10H22O2S and a molecular weight of 206.35 g/mol. Its IUPAC name is decane-4-sulfinic acid.

Molecular Properties

Compound Namedecane-4-sulfinic acid
PubChem CID57421684
Molecular FormulaC10H22O2S
Molecular Weight206.35 g/mol
Exact Mass206.13
IUPAC Namedecane-4-sulfinic acid
SMILESCCCCCCC(CCC)S(=O)O
InChIInChI=1S/C10H22O2S/c1-3-5-6-7-9-10(8-4-2)13(11)12/h10H,3-9H2,1-2H3,(H,11,12)
InChIKeyJQKBXILLNUVUSI-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tridecane-6,8-disulfinic acid
CID 57035995
1-hydroperoxyheptadecane-9-sulfinic acid
CID 129212318
methyl tridecane-6-sulfinate
CID 134426825
2-hexadecan-5-ylsulfinylethanol
CID 23338530
2-icosan-3-ylsulfinylbutan-1-ol
CID 23338529
1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid
CID 89080100
3-methylsulfinyloctane
CID 90756685
1-azidododecane-1-sulfinic acid
CID 174505373
15-propylpentatriacontane
CID 91540514
12-propylhenpentacontane
CID 123984579
16-propylhexatriacontane
CID 91313942
6-propyltetracosane
CID 91039357

Frequently Asked Questions

What is the IUPAC name of decane-4-sulfinic acid?
The IUPAC name of decane-4-sulfinic acid (CID 57421684) is decane-4-sulfinic acid.
What is the SMILES notation for decane-4-sulfinic acid?
The canonical SMILES for decane-4-sulfinic acid is CCCCCCC(CCC)S(=O)O.
What is the InChIKey of decane-4-sulfinic acid?
The InChIKey is JQKBXILLNUVUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S/c1-3-5-6-7-9-10(8-4-2)13(11)12/h10H,3-9H2,1-2H3,(H,11,12).
What are the key properties of decane-4-sulfinic acid?
decane-4-sulfinic acid has a molecular weight of 206.35 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for decane-4-sulfinic acid is sourced from PubChem (CID 57421684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).