2-chloroethyl butane-1-sulfonate

C6H13ClO3S — CID 71370103

IUPAC2-chloroethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCCl
InChIInChI=1S/C6H13ClO3S/c1-2-3-6-11(8,9)10-5-4-7/h2-6H2,1H3
InChIKeyFCYIDMZKFDGODI-UHFFFAOYSA-N
MW200.69 g/mol
LogP1.37
Rot. Bonds6

About 2-chloroethyl butane-1-sulfonate

2-chloroethyl butane-1-sulfonate (PubChem CID 71370103) has the molecular formula C6H13ClO3S and a molecular weight of 200.69 g/mol. Its IUPAC name is 2-chloroethyl butane-1-sulfonate.

Molecular Properties

Compound Name2-chloroethyl butane-1-sulfonate
PubChem CID71370103
Molecular FormulaC6H13ClO3S
Molecular Weight200.69 g/mol
Exact Mass200.03
IUPAC Name2-chloroethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCCl
InChIInChI=1S/C6H13ClO3S/c1-2-3-6-11(8,9)10-5-4-7/h2-6H2,1H3
InChIKeyFCYIDMZKFDGODI-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl butane-1-sulfonate?
The IUPAC name of 2-chloroethyl butane-1-sulfonate (CID 71370103) is 2-chloroethyl butane-1-sulfonate.
What is the SMILES notation for 2-chloroethyl butane-1-sulfonate?
The canonical SMILES for 2-chloroethyl butane-1-sulfonate is CCCCS(=O)(=O)OCCCl.
What is the InChIKey of 2-chloroethyl butane-1-sulfonate?
The InChIKey is FCYIDMZKFDGODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO3S/c1-2-3-6-11(8,9)10-5-4-7/h2-6H2,1H3.
What are the key properties of 2-chloroethyl butane-1-sulfonate?
2-chloroethyl butane-1-sulfonate has a molecular weight of 200.69 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl butane-1-sulfonate is sourced from PubChem (CID 71370103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).