CID 170845374

C28H58NaO4S — CID 170845374

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O.[Na]
InChIInChI=1S/C28H58O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-33(29,30)31;/h2-28H2,1H3,(H,29,30,31);
InChIKeyLNZHSIPXLSSGJI-UHFFFAOYSA-N
MW513.83 g/mol
LogP9.59
Rot. Bonds28

About CID 170845374

CID 170845374 (PubChem CID 170845374) has the molecular formula C28H58NaO4S and a molecular weight of 513.83 g/mol.

Molecular Properties

Compound NameCID 170845374
PubChem CID170845374
Molecular FormulaC28H58NaO4S
Molecular Weight513.83 g/mol
Exact Mass513.40
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O.[Na]
InChIInChI=1S/C28H58O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-33(29,30)31;/h2-28H2,1H3,(H,29,30,31);
InChIKeyLNZHSIPXLSSGJI-UHFFFAOYSA-N
XLogP9.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 170845374?
The IUPAC name of CID 170845374 (CID 170845374) is not available.
What is the SMILES notation for CID 170845374?
The canonical SMILES for CID 170845374 is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O.[Na].
What is the InChIKey of CID 170845374?
The InChIKey is LNZHSIPXLSSGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-33(29,30)31;/h2-28H2,1H3,(H,29,30,31);.
What are the key properties of CID 170845374?
CID 170845374 has a molecular weight of 513.83 g/mol, XLogP of 9.59, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845374 is sourced from PubChem (CID 170845374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).