CID 172829845

C4H8KO5S — CID 172829845

IUPAC—
SMILESCC(=O)OCCS(=O)(=O)O.[K]
InChIInChI=1S/C4H8O5S.K/c1-4(5)9-2-3-10(6,7)8;/h2-3H2,1H3,(H,6,7,8);
InChIKeyVJDJNJSPULPTQG-UHFFFAOYSA-N
MW207.27 g/mol
LogP-0.94
Rot. Bonds3

About CID 172829845

CID 172829845 (PubChem CID 172829845) has the molecular formula C4H8KO5S and a molecular weight of 207.27 g/mol.

Molecular Properties

Compound NameCID 172829845
PubChem CID172829845
Molecular FormulaC4H8KO5S
Molecular Weight207.27 g/mol
Exact Mass206.97
IUPAC Name—
SMILESCC(=O)OCCS(=O)(=O)O.[K]
InChIInChI=1S/C4H8O5S.K/c1-4(5)9-2-3-10(6,7)8;/h2-3H2,1H3,(H,6,7,8);
InChIKeyVJDJNJSPULPTQG-UHFFFAOYSA-N
XLogP-0.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-0.94
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-chlorosulfonylethyl acetate
CID 13139000
3-(2-acetyloxyethylamino)propane-1-sulfonic acid
CID 12643429
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
CID 172745867
CID 172745867
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
3-hydroxysulfonothioylpropyl acetate
CID 54132797
2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
CID 4604060
sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 173051395
2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate
CID 123238715
2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
CID 159016695

Frequently Asked Questions

What is the IUPAC name of CID 172829845?
The IUPAC name of CID 172829845 (CID 172829845) is not available.
What is the SMILES notation for CID 172829845?
The canonical SMILES for CID 172829845 is CC(=O)OCCS(=O)(=O)O.[K].
What is the InChIKey of CID 172829845?
The InChIKey is VJDJNJSPULPTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S.K/c1-4(5)9-2-3-10(6,7)8;/h2-3H2,1H3,(H,6,7,8);.
What are the key properties of CID 172829845?
CID 172829845 has a molecular weight of 207.27 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172829845 is sourced from PubChem (CID 172829845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).