CID 170846144

C6H14NaO4S — CID 170846144

IUPAC—
SMILESCC(C)CC(C)OS(=O)(=O)O.[Na]
InChIInChI=1S/C6H14O4S.Na/c1-5(2)4-6(3)10-11(7,8)9;/h5-6H,4H2,1-3H3,(H,7,8,9);
InChIKeyOWORKWNAAMGKKE-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.86
Rot. Bonds4

About CID 170846144

CID 170846144 (PubChem CID 170846144) has the molecular formula C6H14NaO4S and a molecular weight of 205.23 g/mol.

Molecular Properties

Compound NameCID 170846144
PubChem CID170846144
Molecular FormulaC6H14NaO4S
Molecular Weight205.23 g/mol
Exact Mass205.05
IUPAC Name—
SMILESCC(C)CC(C)OS(=O)(=O)O.[Na]
InChIInChI=1S/C6H14O4S.Na/c1-5(2)4-6(3)10-11(7,8)9;/h5-6H,4H2,1-3H3,(H,7,8,9);
InChIKeyOWORKWNAAMGKKE-UHFFFAOYSA-N
XLogP0.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170846144?
The IUPAC name of CID 170846144 (CID 170846144) is not available.
What is the SMILES notation for CID 170846144?
The canonical SMILES for CID 170846144 is CC(C)CC(C)OS(=O)(=O)O.[Na].
What is the InChIKey of CID 170846144?
The InChIKey is OWORKWNAAMGKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S.Na/c1-5(2)4-6(3)10-11(7,8)9;/h5-6H,4H2,1-3H3,(H,7,8,9);.
What are the key properties of CID 170846144?
CID 170846144 has a molecular weight of 205.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170846144 is sourced from PubChem (CID 170846144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).