CID 170844802

C10H20NaO4S — CID 170844802

IUPAC—
SMILESCC(C)=CCCC(C)CC(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C10H20O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h5,9-11H,4,6-7H2,1-3H3,(H,12,13,14);
InChIKeyROPONQCQZKDNCN-UHFFFAOYSA-N
MW259.32 g/mol
LogP1.58
Rot. Bonds6

About CID 170844802

CID 170844802 (PubChem CID 170844802) has the molecular formula C10H20NaO4S and a molecular weight of 259.32 g/mol.

Molecular Properties

Compound NameCID 170844802
PubChem CID170844802
Molecular FormulaC10H20NaO4S
Molecular Weight259.32 g/mol
Exact Mass259.10
IUPAC Name—
SMILESCC(C)=CCCC(C)CC(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C10H20O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h5,9-11H,4,6-7H2,1-3H3,(H,12,13,14);
InChIKeyROPONQCQZKDNCN-UHFFFAOYSA-N
XLogP1.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170844802?
The IUPAC name of CID 170844802 (CID 170844802) is not available.
What is the SMILES notation for CID 170844802?
The canonical SMILES for CID 170844802 is CC(C)=CCCC(C)CC(O)S(=O)(=O)O.[Na].
What is the InChIKey of CID 170844802?
The InChIKey is ROPONQCQZKDNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h5,9-11H,4,6-7H2,1-3H3,(H,12,13,14);.
What are the key properties of CID 170844802?
CID 170844802 has a molecular weight of 259.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844802 is sourced from PubChem (CID 170844802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).