potassium 4-chlorobutane-1-sulfonate

C4H8ClKO3S — CID 88775129

IUPACpotassium 4-chlorobutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCl.[K+]
InChIInChI=1S/C4H9ClO3S.K/c5-3-1-2-4-9(6,7)8;/h1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyZEPGTXRHRZNJLR-UHFFFAOYSA-M
MW210.72 g/mol
LogP-2.45
Rot. Bonds4

About potassium 4-chlorobutane-1-sulfonate

potassium 4-chlorobutane-1-sulfonate (PubChem CID 88775129) has the molecular formula C4H8ClKO3S and a molecular weight of 210.72 g/mol. Its IUPAC name is potassium 4-chlorobutane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-chlorobutane-1-sulfonate
PubChem CID88775129
Molecular FormulaC4H8ClKO3S
Molecular Weight210.72 g/mol
Exact Mass209.95
IUPAC Namepotassium 4-chlorobutane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCl.[K+]
InChIInChI=1S/C4H9ClO3S.K/c5-3-1-2-4-9(6,7)8;/h1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyZEPGTXRHRZNJLR-UHFFFAOYSA-M
XLogP-2.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.72
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

undecane-1,11-disulfonate
CID 23618255
4-chlorobutane-1-sulfonate;tetrabutylazanium
CID 86654806
disodium;decane-1,10-disulfonate
CID 87519177
potassium 4-sulfanylbutane-1-sulfonate
CID 129019529
propane-1,3-disulfonate;silver
CID 87079724
potassium tridecane-1-sulfonate
CID 23711351
potassium undecane-1-sulfonate
CID 23711356
potassium 5-aminopentane-1-sulfonate
CID 139697240
4-chlorobutane-1-sulfonamide
CID 18461
dilithium;ethane-1,2-disulfonate
CID 87246309
silver pentadecane-1-sulfonate
CID 102573896
CID 21277428
CID 21277428

Frequently Asked Questions

What is the IUPAC name of potassium 4-chlorobutane-1-sulfonate?
The IUPAC name of potassium 4-chlorobutane-1-sulfonate (CID 88775129) is potassium 4-chlorobutane-1-sulfonate.
What is the SMILES notation for potassium 4-chlorobutane-1-sulfonate?
The canonical SMILES for potassium 4-chlorobutane-1-sulfonate is O=S(=O)([O-])CCCCCl.[K+].
What is the InChIKey of potassium 4-chlorobutane-1-sulfonate?
The InChIKey is ZEPGTXRHRZNJLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9ClO3S.K/c5-3-1-2-4-9(6,7)8;/h1-4H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of potassium 4-chlorobutane-1-sulfonate?
potassium 4-chlorobutane-1-sulfonate has a molecular weight of 210.72 g/mol, XLogP of -2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-chlorobutane-1-sulfonate is sourced from PubChem (CID 88775129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).