CID 170847127

C6H12KO4S — CID 170847127

IUPAC—
SMILESC=CCOCCCS(=O)(=O)O.[K]
InChIInChI=1S/C6H12O4S.K/c1-2-4-10-5-3-6-11(7,8)9;/h2H,1,3-6H2,(H,7,8,9);
InChIKeySXBPYWPGRXBDBU-UHFFFAOYSA-N
MW219.32 g/mol
LogP0.09
Rot. Bonds6

About CID 170847127

CID 170847127 (PubChem CID 170847127) has the molecular formula C6H12KO4S and a molecular weight of 219.32 g/mol.

Molecular Properties

Compound NameCID 170847127
PubChem CID170847127
Molecular FormulaC6H12KO4S
Molecular Weight219.32 g/mol
Exact Mass219.01
IUPAC Name—
SMILESC=CCOCCCS(=O)(=O)O.[K]
InChIInChI=1S/C6H12O4S.K/c1-2-4-10-5-3-6-11(7,8)9;/h2H,1,3-6H2,(H,7,8,9);
InChIKeySXBPYWPGRXBDBU-UHFFFAOYSA-N
XLogP0.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 170847127?
The IUPAC name of CID 170847127 (CID 170847127) is not available.
What is the SMILES notation for CID 170847127?
The canonical SMILES for CID 170847127 is C=CCOCCCS(=O)(=O)O.[K].
What is the InChIKey of CID 170847127?
The InChIKey is SXBPYWPGRXBDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S.K/c1-2-4-10-5-3-6-11(7,8)9;/h2H,1,3-6H2,(H,7,8,9);.
What are the key properties of CID 170847127?
CID 170847127 has a molecular weight of 219.32 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170847127 is sourced from PubChem (CID 170847127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).