1-chloropropyl ethanesulfonate

C5H11ClO3S — CID 19922178

IUPAC1-chloropropyl ethanesulfonate
SMILESCCC(Cl)OS(=O)(=O)CC
InChIInChI=1S/C5H11ClO3S/c1-3-5(6)9-10(7,8)4-2/h5H,3-4H2,1-2H3
InChIKeyOPDIDBOULJKITR-UHFFFAOYSA-N
MW186.66 g/mol
LogP1.33
Rot. Bonds4

About 1-chloropropyl ethanesulfonate

1-chloropropyl ethanesulfonate (PubChem CID 19922178) has the molecular formula C5H11ClO3S and a molecular weight of 186.66 g/mol. Its IUPAC name is 1-chloropropyl ethanesulfonate.

Molecular Properties

Compound Name1-chloropropyl ethanesulfonate
PubChem CID19922178
Molecular FormulaC5H11ClO3S
Molecular Weight186.66 g/mol
Exact Mass186.01
IUPAC Name1-chloropropyl ethanesulfonate
SMILESCCC(Cl)OS(=O)(=O)CC
InChIInChI=1S/C5H11ClO3S/c1-3-5(6)9-10(7,8)4-2/h5H,3-4H2,1-2H3
InChIKeyOPDIDBOULJKITR-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 51.33
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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Related Compounds

2-Chloroethyl ethanesulfonate
CID 242086
3-Chloro-propane-1-sulfonic acid butyl ester
CID 10262706
Methyl 3-chloropropane-1-sulfonate
CID 10012378
2,2,2-Trifluoroethyl 3-chloropropane-1-sulfonate
CID 172503320
1-Chloropropan-2-yl ethanesulfonate
CID 246384
3-Chloropropyl 2,2,2-trifluoroethanesulfonate
CID 86116568
3-Chloropropyl methanesulfonate
CID 241699
3-Chloropropyl ethanesulfonate
CID 246383
Ethyl 2-chloroethanesulfinate
CID 12550044
Propan-2-yl 2-chloroethanesulfinate
CID 12550045
Butyl 4-chlorobutane-1-sulfonate
CID 12573488
Butyl 2-chloroethanesulfinate
CID 13079871

Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl ethanesulfonate?
The IUPAC name of 1-chloropropyl ethanesulfonate (CID 19922178) is 1-chloropropyl ethanesulfonate.
What is the SMILES notation for 1-chloropropyl ethanesulfonate?
The canonical SMILES for 1-chloropropyl ethanesulfonate is CCC(Cl)OS(=O)(=O)CC.
What is the InChIKey of 1-chloropropyl ethanesulfonate?
The InChIKey is OPDIDBOULJKITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO3S/c1-3-5(6)9-10(7,8)4-2/h5H,3-4H2,1-2H3.
What are the key properties of 1-chloropropyl ethanesulfonate?
1-chloropropyl ethanesulfonate has a molecular weight of 186.66 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl ethanesulfonate is sourced from PubChem (CID 19922178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).