CID 157384687

C20H37NNa3O4S — CID 157384687

IUPAC—
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.NCCO.[Na].[Na].[Na]
InChIInChI=1S/C18H30O3S.C2H7NO.3Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;3-1-2-4;;;/h11-13,15-16H,2-10,14,17H2,1H3;4H,1-3H2;;;
InChIKeyUIWGTBFQKSDIBI-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.11
Rot. Bonds14

About CID 157384687

CID 157384687 (PubChem CID 157384687) has the molecular formula C20H37NNa3O4S and a molecular weight of 456.56 g/mol.

Molecular Properties

Compound NameCID 157384687
PubChem CID157384687
Molecular FormulaC20H37NNa3O4S
Molecular Weight456.56 g/mol
Exact Mass456.21
IUPAC Name—
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.NCCO.[Na].[Na].[Na]
InChIInChI=1S/C18H30O3S.C2H7NO.3Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;3-1-2-4;;;/h11-13,15-16H,2-10,14,17H2,1H3;4H,1-3H2;;;
InChIKeyUIWGTBFQKSDIBI-UHFFFAOYSA-N
XLogP3.11
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
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'}

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Related Compounds

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CID 159146829
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hexadecyl benzenesulfonate
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lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
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Frequently Asked Questions

What is the IUPAC name of CID 157384687?
The IUPAC name of CID 157384687 (CID 157384687) is not available.
What is the SMILES notation for CID 157384687?
The canonical SMILES for CID 157384687 is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.NCCO.[Na].[Na].[Na].
What is the InChIKey of CID 157384687?
The InChIKey is UIWGTBFQKSDIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C2H7NO.3Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;3-1-2-4;;;/h11-13,15-16H,2-10,14,17H2,1H3;4H,1-3H2;;;.
What are the key properties of CID 157384687?
CID 157384687 has a molecular weight of 456.56 g/mol, XLogP of 3.11, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157384687 is sourced from PubChem (CID 157384687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).