3-dodecoxypropane-1-sulfinate

C15H31O3S- — CID 57250750

IUPAC3-dodecoxypropane-1-sulfinate
SMILESCCCCCCCCCCCCOCCCS(=O)[O-]
InChIInChI=1S/C15H32O3S/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19(16)17/h2-15H2,1H3,(H,16,17)/p-1
InChIKeyHMYZNPNZNHXEQK-UHFFFAOYSA-M
MW291.48 g/mol
LogP4.19
Rot. Bonds15

About 3-dodecoxypropane-1-sulfinate

3-dodecoxypropane-1-sulfinate (PubChem CID 57250750) has the molecular formula C15H31O3S- and a molecular weight of 291.48 g/mol. Its IUPAC name is 3-dodecoxypropane-1-sulfinate.

Molecular Properties

Compound Name3-dodecoxypropane-1-sulfinate
PubChem CID57250750
Molecular FormulaC15H31O3S-
Molecular Weight291.48 g/mol
Exact Mass291.20
IUPAC Name3-dodecoxypropane-1-sulfinate
SMILESCCCCCCCCCCCCOCCCS(=O)[O-]
InChIInChI=1S/C15H32O3S/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19(16)17/h2-15H2,1H3,(H,16,17)/p-1
InChIKeyHMYZNPNZNHXEQK-UHFFFAOYSA-M
XLogP4.19
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium;1-dodecoxydodecane;sulfite
CID 89262454
sodium nonane-1-sulfinate
CID 86740195
lithium octadecane-1-sulfinate
CID 23714371
silver dodecane-1-sulfinate
CID 86740193
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
CID 14172770
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of 3-dodecoxypropane-1-sulfinate?
The IUPAC name of 3-dodecoxypropane-1-sulfinate (CID 57250750) is 3-dodecoxypropane-1-sulfinate.
What is the SMILES notation for 3-dodecoxypropane-1-sulfinate?
The canonical SMILES for 3-dodecoxypropane-1-sulfinate is CCCCCCCCCCCCOCCCS(=O)[O-].
What is the InChIKey of 3-dodecoxypropane-1-sulfinate?
The InChIKey is HMYZNPNZNHXEQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32O3S/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19(16)17/h2-15H2,1H3,(H,16,17)/p-1.
What are the key properties of 3-dodecoxypropane-1-sulfinate?
3-dodecoxypropane-1-sulfinate has a molecular weight of 291.48 g/mol, XLogP of 4.19, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxypropane-1-sulfinate is sourced from PubChem (CID 57250750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).