tetradecyl 1,1-dioxothiolane-3-sulfonate

C18H36O5S2 — CID 18801556

IUPACtetradecyl 1,1-dioxothiolane-3-sulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H36O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-23-25(21,22)18-14-16-24(19,20)17-18/h18H,2-17H2,1H3
InChIKeyGVVVMQNPWBKWDH-UHFFFAOYSA-N
MW396.62 g/mol
LogP4.22
Rot. Bonds15

About tetradecyl 1,1-dioxothiolane-3-sulfonate

tetradecyl 1,1-dioxothiolane-3-sulfonate (PubChem CID 18801556) has the molecular formula C18H36O5S2 and a molecular weight of 396.62 g/mol. Its IUPAC name is tetradecyl 1,1-dioxothiolane-3-sulfonate.

Molecular Properties

Compound Nametetradecyl 1,1-dioxothiolane-3-sulfonate
PubChem CID18801556
Molecular FormulaC18H36O5S2
Molecular Weight396.62 g/mol
Exact Mass396.20
IUPAC Nametetradecyl 1,1-dioxothiolane-3-sulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H36O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-23-25(21,22)18-14-16-24(19,20)17-18/h18H,2-17H2,1H3
InChIKeyGVVVMQNPWBKWDH-UHFFFAOYSA-N
XLogP4.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tetradecyl 1,1-dioxothiolane-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-hexadecoxythiolane 1,1-dioxide
CID 98117286
hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 61304492
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
zinc octyl sulfate
CID 139716471
sodium pentadecyl sulfate
CID 23700089
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
potassium decyl sulfate
CID 23673657
sodium heptacosyl sulfate
CID 155090064
disodium bis(hexadecyl sulfate)
CID 10394875

Frequently Asked Questions

What is the IUPAC name of tetradecyl 1,1-dioxothiolane-3-sulfonate?
The IUPAC name of tetradecyl 1,1-dioxothiolane-3-sulfonate (CID 18801556) is tetradecyl 1,1-dioxothiolane-3-sulfonate.
What is the SMILES notation for tetradecyl 1,1-dioxothiolane-3-sulfonate?
The canonical SMILES for tetradecyl 1,1-dioxothiolane-3-sulfonate is CCCCCCCCCCCCCCOS(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of tetradecyl 1,1-dioxothiolane-3-sulfonate?
The InChIKey is GVVVMQNPWBKWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-23-25(21,22)18-14-16-24(19,20)17-18/h18H,2-17H2,1H3.
What are the key properties of tetradecyl 1,1-dioxothiolane-3-sulfonate?
tetradecyl 1,1-dioxothiolane-3-sulfonate has a molecular weight of 396.62 g/mol, XLogP of 4.22, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1,1-dioxothiolane-3-sulfonate is sourced from PubChem (CID 18801556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).