CID 172829566

C17H34NaO3S — CID 172829566

IUPAC—
SMILESCCCC=CS(=O)(=O)OCCCCCCCCCCCC.[Na]
InChIInChI=1S/C17H34O3S.Na/c1-3-5-7-8-9-10-11-12-13-14-16-20-21(18,19)17-15-6-4-2;/h15,17H,3-14,16H2,1-2H3;
InChIKeyVIHSPNMESUADCH-UHFFFAOYSA-N
MW341.51 g/mol
LogP5.19
Rot. Bonds15

About CID 172829566

CID 172829566 (PubChem CID 172829566) has the molecular formula C17H34NaO3S and a molecular weight of 341.51 g/mol.

Molecular Properties

Compound NameCID 172829566
PubChem CID172829566
Molecular FormulaC17H34NaO3S
Molecular Weight341.51 g/mol
Exact Mass341.21
IUPAC Name—
SMILESCCCC=CS(=O)(=O)OCCCCCCCCCCCC.[Na]
InChIInChI=1S/C17H34O3S.Na/c1-3-5-7-8-9-10-11-12-13-14-16-20-21(18,19)17-15-6-4-2;/h15,17H,3-14,16H2,1-2H3;
InChIKeyVIHSPNMESUADCH-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.51
LogP ≤ 55.19
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

dodecyl dodec-1-ene-1-sulfonate
CID 170848113
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prop-2-enyl pent-1-ene-1-sulfonate
CID 123535532
disodium;hydride;tetradec-1-enylsulfonyl tetradec-1-ene-1-sulfonate
CID 173209963
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
pentyl undecyl sulfate
CID 174900896
ditetracosyl sulfate
CID 101286725
2,2,2-trifluoroethyl (E)-pent-1-ene-1-sulfonate
CID 88547783
Sodiumn-tridecylsulphate
CID 131877406
CID 170845374
CID 170845374
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110

Frequently Asked Questions

What is the IUPAC name of CID 172829566?
The IUPAC name of CID 172829566 (CID 172829566) is not available.
What is the SMILES notation for CID 172829566?
The canonical SMILES for CID 172829566 is CCCC=CS(=O)(=O)OCCCCCCCCCCCC.[Na].
What is the InChIKey of CID 172829566?
The InChIKey is VIHSPNMESUADCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3S.Na/c1-3-5-7-8-9-10-11-12-13-14-16-20-21(18,19)17-15-6-4-2;/h15,17H,3-14,16H2,1-2H3;.
What are the key properties of CID 172829566?
CID 172829566 has a molecular weight of 341.51 g/mol, XLogP of 5.19, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172829566 is sourced from PubChem (CID 172829566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).