hexadecane-1-sulfinate

C16H33O2S- — CID 6419224

IUPAChexadecane-1-sulfinate
SMILESCCCCCCCCCCCCCCCCS(=O)[O-]
InChIInChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17)18/h2-16H2,1H3,(H,17,18)/p-1
InChIKeyHBTBNXFVJYRYGI-UHFFFAOYSA-M
MW289.50 g/mol
LogP5.35
Rot. Bonds15

About hexadecane-1-sulfinate

hexadecane-1-sulfinate (PubChem CID 6419224) has the molecular formula C16H33O2S- and a molecular weight of 289.50 g/mol. Its IUPAC name is hexadecane-1-sulfinate.

Molecular Properties

Compound Namehexadecane-1-sulfinate
PubChem CID6419224
Molecular FormulaC16H33O2S-
Molecular Weight289.50 g/mol
Exact Mass289.22
IUPAC Namehexadecane-1-sulfinate
SMILESCCCCCCCCCCCCCCCCS(=O)[O-]
InChIInChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17)18/h2-16H2,1H3,(H,17,18)/p-1
InChIKeyHBTBNXFVJYRYGI-UHFFFAOYSA-M
XLogP5.35
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecane-1-sulfinate?
The IUPAC name of hexadecane-1-sulfinate (CID 6419224) is hexadecane-1-sulfinate.
What is the SMILES notation for hexadecane-1-sulfinate?
The canonical SMILES for hexadecane-1-sulfinate is CCCCCCCCCCCCCCCCS(=O)[O-].
What is the InChIKey of hexadecane-1-sulfinate?
The InChIKey is HBTBNXFVJYRYGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17)18/h2-16H2,1H3,(H,17,18)/p-1.
What are the key properties of hexadecane-1-sulfinate?
hexadecane-1-sulfinate has a molecular weight of 289.50 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-1-sulfinate is sourced from PubChem (CID 6419224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).