CID 24988128

C17H25NaO7S — CID 24988128

IUPAC—
SMILESO=S(=O)([O-])OCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.[Na+]
InChIInChI=1S/C17H26O7S.Na/c18-25(19,20)21-10-11-1-3-16(4-2-11)22-17(24-23-16)14-6-12-5-13(8-14)9-15(17)7-12;/h11-15H,1-10H2,(H,18,19,20);/q;+1/p-1
InChIKeyTVJLXFSSGVTVSE-UHFFFAOYSA-M
MW396.44 g/mol
LogP-0.52
Rot. Bonds3

About CID 24988128

CID 24988128 (PubChem CID 24988128) has the molecular formula C17H25NaO7S and a molecular weight of 396.44 g/mol.

Molecular Properties

Compound NameCID 24988128
PubChem CID24988128
Molecular FormulaC17H25NaO7S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name—
SMILESO=S(=O)([O-])OCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.[Na+]
InChIInChI=1S/C17H26O7S.Na/c18-25(19,20)21-10-11-1-3-16(4-2-11)22-17(24-23-16)14-6-12-5-13(8-14)9-15(17)7-12;/h11-15H,1-10H2,(H,18,19,20);/q;+1/p-1
InChIKeyTVJLXFSSGVTVSE-UHFFFAOYSA-M
XLogP-0.52
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 24988128?
The IUPAC name of CID 24988128 (CID 24988128) is not available.
What is the SMILES notation for CID 24988128?
The canonical SMILES for CID 24988128 is O=S(=O)([O-])OCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.[Na+].
What is the InChIKey of CID 24988128?
The InChIKey is TVJLXFSSGVTVSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26O7S.Na/c18-25(19,20)21-10-11-1-3-16(4-2-11)22-17(24-23-16)14-6-12-5-13(8-14)9-15(17)7-12;/h11-15H,1-10H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of CID 24988128?
CID 24988128 has a molecular weight of 396.44 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24988128 is sourced from PubChem (CID 24988128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).