CID 87587825

C18H38CaO3S — CID 87587825

IUPAC—
SMILESCCCCCCCCCOS(=O)(=O)CCCCCCCCC.[Ca]
InChIInChI=1S/C18H38O3S.Ca/c1-3-5-7-9-11-13-15-17-21-22(19,20)18-16-14-12-10-8-6-4-2;/h3-18H2,1-2H3;
InChIKeyBRRQTVPWUIUPTF-UHFFFAOYSA-N
MW374.64 g/mol
LogP5.45
Rot. Bonds17

About CID 87587825

CID 87587825 (PubChem CID 87587825) has the molecular formula C18H38CaO3S and a molecular weight of 374.64 g/mol.

Molecular Properties

Compound NameCID 87587825
PubChem CID87587825
Molecular FormulaC18H38CaO3S
Molecular Weight374.64 g/mol
Exact Mass374.22
IUPAC Name—
SMILESCCCCCCCCCOS(=O)(=O)CCCCCCCCC.[Ca]
InChIInChI=1S/C18H38O3S.Ca/c1-3-5-7-9-11-13-15-17-21-22(19,20)18-16-14-12-10-8-6-4-2;/h3-18H2,1-2H3;
InChIKeyBRRQTVPWUIUPTF-UHFFFAOYSA-N
XLogP5.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 87587825 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

tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
butyl pentane-1-sulfonate
CID 87956203
octyl propane-1-sulfonate
CID 19702367
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973
azane;undecyl 7-fluoroheptane-1-sulfonate
CID 175157459

Frequently Asked Questions

What is the IUPAC name of CID 87587825?
The IUPAC name of CID 87587825 (CID 87587825) is not available.
What is the SMILES notation for CID 87587825?
The canonical SMILES for CID 87587825 is CCCCCCCCCOS(=O)(=O)CCCCCCCCC.[Ca].
What is the InChIKey of CID 87587825?
The InChIKey is BRRQTVPWUIUPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S.Ca/c1-3-5-7-9-11-13-15-17-21-22(19,20)18-16-14-12-10-8-6-4-2;/h3-18H2,1-2H3;.
What are the key properties of CID 87587825?
CID 87587825 has a molecular weight of 374.64 g/mol, XLogP of 5.45, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87587825 is sourced from PubChem (CID 87587825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).