CID 173257865

C25H44NaO3S — CID 173257865

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1C.[Na]
InChIInChI=1S/C25H44O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-29(26,27)25-22-19-18-21-24(25)2;/h18-19,21-22H,3-17,20,23H2,1-2H3;
InChIKeyQCNCXKAXPORCAR-UHFFFAOYSA-N
MW447.68 g/mol
LogP7.58
Rot. Bonds19

About CID 173257865

CID 173257865 (PubChem CID 173257865) has the molecular formula C25H44NaO3S and a molecular weight of 447.68 g/mol.

Molecular Properties

Compound NameCID 173257865
PubChem CID173257865
Molecular FormulaC25H44NaO3S
Molecular Weight447.68 g/mol
Exact Mass447.29
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1C.[Na]
InChIInChI=1S/C25H44O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-29(26,27)25-22-19-18-21-24(25)2;/h18-19,21-22H,3-17,20,23H2,1-2H3;
InChIKeyQCNCXKAXPORCAR-UHFFFAOYSA-N
XLogP7.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.68
LogP ≤ 57.58
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

tridecyl 2-methylbenzenesulfonate
CID 173454644
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
CID 162312905
CID 162312905
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
azane;tetradecyl benzenesulfonate
CID 87099151

Frequently Asked Questions

What is the IUPAC name of CID 173257865?
The IUPAC name of CID 173257865 (CID 173257865) is not available.
What is the SMILES notation for CID 173257865?
The canonical SMILES for CID 173257865 is CCCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1C.[Na].
What is the InChIKey of CID 173257865?
The InChIKey is QCNCXKAXPORCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28-29(26,27)25-22-19-18-21-24(25)2;/h18-19,21-22H,3-17,20,23H2,1-2H3;.
What are the key properties of CID 173257865?
CID 173257865 has a molecular weight of 447.68 g/mol, XLogP of 7.58, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173257865 is sourced from PubChem (CID 173257865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).