CID 170844406

C5H12NaO4S — CID 170844406

IUPAC—
SMILESCC(C)(C)C(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C5H12O4S.Na/c1-5(2,3)4(6)10(7,8)9;/h4,6H,1-3H3,(H,7,8,9);
InChIKeySDJFGCQLRHVXCF-UHFFFAOYSA-N
MW191.20 g/mol
LogP-0.14
Rot. Bonds1

About CID 170844406

CID 170844406 (PubChem CID 170844406) has the molecular formula C5H12NaO4S and a molecular weight of 191.20 g/mol.

Molecular Properties

Compound NameCID 170844406
PubChem CID170844406
Molecular FormulaC5H12NaO4S
Molecular Weight191.20 g/mol
Exact Mass191.04
IUPAC Name—
SMILESCC(C)(C)C(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C5H12O4S.Na/c1-5(2,3)4(6)10(7,8)9;/h4,6H,1-3H3,(H,7,8,9);
InChIKeySDJFGCQLRHVXCF-UHFFFAOYSA-N
XLogP-0.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
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 170844406?
The IUPAC name of CID 170844406 (CID 170844406) is not available.
What is the SMILES notation for CID 170844406?
The canonical SMILES for CID 170844406 is CC(C)(C)C(O)S(=O)(=O)O.[Na].
What is the InChIKey of CID 170844406?
The InChIKey is SDJFGCQLRHVXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S.Na/c1-5(2,3)4(6)10(7,8)9;/h4,6H,1-3H3,(H,7,8,9);.
What are the key properties of CID 170844406?
CID 170844406 has a molecular weight of 191.20 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844406 is sourced from PubChem (CID 170844406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).