CID 158715542

C18H30CaO3S — CID 158715542

IUPAC—
SMILESCCCCCCCCCC(CC)OS(=O)(=O)c1ccccc1.[Ca]
InChIInChI=1S/C18H30O3S.Ca/c1-3-5-6-7-8-9-11-14-17(4-2)21-22(19,20)18-15-12-10-13-16-18;/h10,12-13,15-17H,3-9,11,14H2,1-2H3;
InChIKeyIJGKQXLTPDXORI-UHFFFAOYSA-N
MW366.58 g/mol
LogP4.93
Rot. Bonds12

About CID 158715542

CID 158715542 (PubChem CID 158715542) has the molecular formula C18H30CaO3S and a molecular weight of 366.58 g/mol.

Molecular Properties

Compound NameCID 158715542
PubChem CID158715542
Molecular FormulaC18H30CaO3S
Molecular Weight366.58 g/mol
Exact Mass366.15
IUPAC Name—
SMILESCCCCCCCCCC(CC)OS(=O)(=O)c1ccccc1.[Ca]
InChIInChI=1S/C18H30O3S.Ca/c1-3-5-6-7-8-9-11-14-17(4-2)21-22(19,20)18-15-12-10-13-16-18;/h10,12-13,15-17H,3-9,11,14H2,1-2H3;
InChIKeyIJGKQXLTPDXORI-UHFFFAOYSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.58
LogP ≤ 54.93
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'}

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Related Compounds

heptan-3-yl benzenesulfonate
CID 89440387
decan-5-yl benzenesulfonate
CID 174435902
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
sodium;hydride;6-(1-hydroxyethyl)hexadecan-4-yl benzenesulfonate
CID 174545301
2-decyloctadecyl benzenesulfonate
CID 174791490
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776

Frequently Asked Questions

What is the IUPAC name of CID 158715542?
The IUPAC name of CID 158715542 (CID 158715542) is not available.
What is the SMILES notation for CID 158715542?
The canonical SMILES for CID 158715542 is CCCCCCCCCC(CC)OS(=O)(=O)c1ccccc1.[Ca].
What is the InChIKey of CID 158715542?
The InChIKey is IJGKQXLTPDXORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.Ca/c1-3-5-6-7-8-9-11-14-17(4-2)21-22(19,20)18-15-12-10-13-16-18;/h10,12-13,15-17H,3-9,11,14H2,1-2H3;.
What are the key properties of CID 158715542?
CID 158715542 has a molecular weight of 366.58 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158715542 is sourced from PubChem (CID 158715542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).