CID 170843032

C18H36NaO3S — CID 170843032

IUPAC—
SMILESCCCCCCCCC=CCCCCCCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);
InChIKeyRJOUBXUGXFMVDR-UHFFFAOYSA-N
MW355.54 g/mol
LogP5.53
Rot. Bonds16

About CID 170843032

CID 170843032 (PubChem CID 170843032) has the molecular formula C18H36NaO3S and a molecular weight of 355.54 g/mol.

Molecular Properties

Compound NameCID 170843032
PubChem CID170843032
Molecular FormulaC18H36NaO3S
Molecular Weight355.54 g/mol
Exact Mass355.23
IUPAC Name—
SMILESCCCCCCCCC=CCCCCCCCCS(=O)(=O)O.[Na]
InChIInChI=1S/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);
InChIKeyRJOUBXUGXFMVDR-UHFFFAOYSA-N
XLogP5.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170843032?
The IUPAC name of CID 170843032 (CID 170843032) is not available.
What is the SMILES notation for CID 170843032?
The canonical SMILES for CID 170843032 is CCCCCCCCC=CCCCCCCCCS(=O)(=O)O.[Na].
What is the InChIKey of CID 170843032?
The InChIKey is RJOUBXUGXFMVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);.
What are the key properties of CID 170843032?
CID 170843032 has a molecular weight of 355.54 g/mol, XLogP of 5.53, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843032 is sourced from PubChem (CID 170843032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).