CID 87817922

C18H38NaO5S — CID 87817922

IUPAC—
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)OOCC.[Na]
InChIInChI=1S/C18H38O5S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-24(19,20)23-21-4-2;/h3-18H2,1-2H3;
InChIKeyCHWHBGPJDODAPP-UHFFFAOYSA-N
MW389.55 g/mol
LogP5.32
Rot. Bonds19

About CID 87817922

CID 87817922 (PubChem CID 87817922) has the molecular formula C18H38NaO5S and a molecular weight of 389.55 g/mol.

Molecular Properties

Compound NameCID 87817922
PubChem CID87817922
Molecular FormulaC18H38NaO5S
Molecular Weight389.55 g/mol
Exact Mass389.23
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)OOCC.[Na]
InChIInChI=1S/C18H38O5S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-24(19,20)23-21-4-2;/h3-18H2,1-2H3;
InChIKeyCHWHBGPJDODAPP-UHFFFAOYSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 88731684
CID 88731684
disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride
CID 173417436
ethyl hexoxy sulfate
CID 174871914
2-ethoxyethyl undecoxy sulfate
CID 142735566
pentyl undecyl sulfate
CID 174900896
ditetracosyl sulfate
CID 101286725
ethyl octyl sulfate
CID 22483719
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
CID 158400651
CID 158400651

Frequently Asked Questions

What is the IUPAC name of CID 87817922?
The IUPAC name of CID 87817922 (CID 87817922) is not available.
What is the SMILES notation for CID 87817922?
The canonical SMILES for CID 87817922 is CCCCCCCCCCCCCCCCOS(=O)(=O)OOCC.[Na].
What is the InChIKey of CID 87817922?
The InChIKey is CHWHBGPJDODAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O5S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-24(19,20)23-21-4-2;/h3-18H2,1-2H3;.
What are the key properties of CID 87817922?
CID 87817922 has a molecular weight of 389.55 g/mol, XLogP of 5.32, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87817922 is sourced from PubChem (CID 87817922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).