CID 158743784

C21H38NaO4S — CID 158743784

IUPAC—
SMILESCC(C)O.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C18H30O3S.C3H8O.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-3(2)4;/h11-13,15-16H,2-10,14,17H2,1H3;3-4H,1-2H3;
InChIKeyIMQAZDOKUZXOGC-UHFFFAOYSA-N
MW409.59 g/mol
LogP5.32
Rot. Bonds13

About CID 158743784

CID 158743784 (PubChem CID 158743784) has the molecular formula C21H38NaO4S and a molecular weight of 409.59 g/mol.

Molecular Properties

Compound NameCID 158743784
PubChem CID158743784
Molecular FormulaC21H38NaO4S
Molecular Weight409.59 g/mol
Exact Mass409.24
IUPAC Name—
SMILESCC(C)O.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C18H30O3S.C3H8O.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-3(2)4;/h11-13,15-16H,2-10,14,17H2,1H3;3-4H,1-2H3;
InChIKeyIMQAZDOKUZXOGC-UHFFFAOYSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 158743784 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

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
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
CID 173118998

Frequently Asked Questions

What is the IUPAC name of CID 158743784?
The IUPAC name of CID 158743784 (CID 158743784) is not available.
What is the SMILES notation for CID 158743784?
The canonical SMILES for CID 158743784 is CC(C)O.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].
What is the InChIKey of CID 158743784?
The InChIKey is IMQAZDOKUZXOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C3H8O.Na/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-3(2)4;/h11-13,15-16H,2-10,14,17H2,1H3;3-4H,1-2H3;.
What are the key properties of CID 158743784?
CID 158743784 has a molecular weight of 409.59 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158743784 is sourced from PubChem (CID 158743784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).