1-sulfonyl-4-(trimethoxymethyl)dodecane

C16H32O5S — CID 151131414

IUPAC1-sulfonyl-4-(trimethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC=S(=O)=O)C(OC)(OC)OC
InChIInChI=1S/C16H32O5S/c1-5-6-7-8-9-10-12-15(13-11-14-22(17)18)16(19-2,20-3)21-4/h14-15H,5-13H2,1-4H3
InChIKeyMUHKGWNBQTZDSG-UHFFFAOYSA-N
MW336.49 g/mol
LogP3.41
Rot. Bonds14

About 1-sulfonyl-4-(trimethoxymethyl)dodecane

1-sulfonyl-4-(trimethoxymethyl)dodecane (PubChem CID 151131414) has the molecular formula C16H32O5S and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-sulfonyl-4-(trimethoxymethyl)dodecane.

Molecular Properties

Compound Name1-sulfonyl-4-(trimethoxymethyl)dodecane
PubChem CID151131414
Molecular FormulaC16H32O5S
Molecular Weight336.49 g/mol
Exact Mass336.20
IUPAC Name1-sulfonyl-4-(trimethoxymethyl)dodecane
SMILESCCCCCCCCC(CCC=S(=O)=O)C(OC)(OC)OC
InChIInChI=1S/C16H32O5S/c1-5-6-7-8-9-10-12-15(13-11-14-22(17)18)16(19-2,20-3)21-4/h14-15H,5-13H2,1-4H3
InChIKeyMUHKGWNBQTZDSG-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(trimethoxymethyl)tridecane
CID 151806345
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
3-(trimethoxymethyl)undecane
CID 150552650
2-methyl-5-(trimethoxymethyl)tridecane
CID 151591018
butan-1-amine;4-(trimethoxymethyl)dodecane
CID 159368257
1-methylsulfanyl-4-(trimethoxymethyl)dodecane
CID 150283206
2-methyl-4-(trimethoxymethyl)dodecane
CID 150841512
1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane
CID 150818115
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane
CID 150320686
10,10-dimethyl-1-[3-(trimethoxymethyl)undecoxy]undecane
CID 151178773

Frequently Asked Questions

What is the IUPAC name of 1-sulfonyl-4-(trimethoxymethyl)dodecane?
The IUPAC name of 1-sulfonyl-4-(trimethoxymethyl)dodecane (CID 151131414) is 1-sulfonyl-4-(trimethoxymethyl)dodecane.
What is the SMILES notation for 1-sulfonyl-4-(trimethoxymethyl)dodecane?
The canonical SMILES for 1-sulfonyl-4-(trimethoxymethyl)dodecane is CCCCCCCCC(CCC=S(=O)=O)C(OC)(OC)OC.
What is the InChIKey of 1-sulfonyl-4-(trimethoxymethyl)dodecane?
The InChIKey is MUHKGWNBQTZDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5S/c1-5-6-7-8-9-10-12-15(13-11-14-22(17)18)16(19-2,20-3)21-4/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-sulfonyl-4-(trimethoxymethyl)dodecane?
1-sulfonyl-4-(trimethoxymethyl)dodecane has a molecular weight of 336.49 g/mol, XLogP of 3.41, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfonyl-4-(trimethoxymethyl)dodecane is sourced from PubChem (CID 151131414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).