CID 172745867

C6H12KO5S — CID 172745867

IUPAC—
SMILESCCCC(=O)OCCS(=O)(=O)O.[K]
InChIInChI=1S/C6H12O5S.K/c1-2-3-6(7)11-4-5-12(8,9)10;/h2-5H2,1H3,(H,8,9,10);
InChIKeyJSEHQKQYBRSFMP-UHFFFAOYSA-N
MW235.32 g/mol
LogP-0.16
Rot. Bonds5

About CID 172745867

CID 172745867 (PubChem CID 172745867) has the molecular formula C6H12KO5S and a molecular weight of 235.32 g/mol.

Molecular Properties

Compound NameCID 172745867
PubChem CID172745867
Molecular FormulaC6H12KO5S
Molecular Weight235.32 g/mol
Exact Mass235.00
IUPAC Name—
SMILESCCCC(=O)OCCS(=O)(=O)O.[K]
InChIInChI=1S/C6H12O5S.K/c1-2-3-6(7)11-4-5-12(8,9)10;/h2-5H2,1H3,(H,8,9,10);
InChIKeyJSEHQKQYBRSFMP-UHFFFAOYSA-N
XLogP-0.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-triacontanoyloxyethanesulfonic acid
CID 134380222
CID 172857551
CID 172857551
4-oxo-4-(2-sulfoethoxy)butanoic acid
CID 129061829
2-butanoyloxyethyl butanoate;methane
CID 161018761
azane;butanoyloxymethanesulfonic acid
CID 172852716
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
CID 172829845
CID 172829845
methane;propyl butanoate
CID 157187060
CID 172860627
CID 172860627
2-(10-methylundecanoyloxy)ethanesulfonic acid
CID 160680621
3-(trichloro-λ4-sulfanyl)propyl butanoate
CID 134339197

Frequently Asked Questions

What is the IUPAC name of CID 172745867?
The IUPAC name of CID 172745867 (CID 172745867) is not available.
What is the SMILES notation for CID 172745867?
The canonical SMILES for CID 172745867 is CCCC(=O)OCCS(=O)(=O)O.[K].
What is the InChIKey of CID 172745867?
The InChIKey is JSEHQKQYBRSFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S.K/c1-2-3-6(7)11-4-5-12(8,9)10;/h2-5H2,1H3,(H,8,9,10);.
What are the key properties of CID 172745867?
CID 172745867 has a molecular weight of 235.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172745867 is sourced from PubChem (CID 172745867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).