CID 172858891

C16H26Na2O3S — CID 172858891

IUPAC—
SMILESCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].[Na]
InChIInChI=1S/C16H26O3S.2Na/c1-2-3-4-5-6-7-8-12-15-19-20(17,18)16-13-10-9-11-14-16;;/h9-11,13-14H,2-8,12,15H2,1H3;;
InChIKeyZBXRMOIANHACJO-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.77
Rot. Bonds11

About CID 172858891

CID 172858891 (PubChem CID 172858891) has the molecular formula C16H26Na2O3S and a molecular weight of 344.43 g/mol.

Molecular Properties

Compound NameCID 172858891
PubChem CID172858891
Molecular FormulaC16H26Na2O3S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name—
SMILESCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].[Na]
InChIInChI=1S/C16H26O3S.2Na/c1-2-3-4-5-6-7-8-12-15-19-20(17,18)16-13-10-9-11-14-16;;/h9-11,13-14H,2-8,12,15H2,1H3;;
InChIKeyZBXRMOIANHACJO-UHFFFAOYSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.77
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

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hexadecyl benzenesulfonate
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lithium;dodecyl benzenesulfonate;hydride
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CID 162312905
CID 162312905
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
alumane;dodecyl benzenesulfonate
CID 173065737
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768

Frequently Asked Questions

What is the IUPAC name of CID 172858891?
The IUPAC name of CID 172858891 (CID 172858891) is not available.
What is the SMILES notation for CID 172858891?
The canonical SMILES for CID 172858891 is CCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].[Na].
What is the InChIKey of CID 172858891?
The InChIKey is ZBXRMOIANHACJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S.2Na/c1-2-3-4-5-6-7-8-12-15-19-20(17,18)16-13-10-9-11-14-16;;/h9-11,13-14H,2-8,12,15H2,1H3;;.
What are the key properties of CID 172858891?
CID 172858891 has a molecular weight of 344.43 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172858891 is sourced from PubChem (CID 172858891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).