cyclopropyl 3-chloropropane-1-sulfonate

C6H11ClO3S — CID 175139715

IUPACcyclopropyl 3-chloropropane-1-sulfonate
SMILESO=S(=O)(CCCCl)OC1CC1
InChIInChI=1S/C6H11ClO3S/c7-4-1-5-11(8,9)10-6-2-3-6/h6H,1-5H2
InChIKeyLDHKJLJZFPUSRC-UHFFFAOYSA-N
MW198.67 g/mol
LogP1.12
Rot. Bonds5

About cyclopropyl 3-chloropropane-1-sulfonate

cyclopropyl 3-chloropropane-1-sulfonate (PubChem CID 175139715) has the molecular formula C6H11ClO3S and a molecular weight of 198.67 g/mol. Its IUPAC name is cyclopropyl 3-chloropropane-1-sulfonate.

Molecular Properties

Compound Namecyclopropyl 3-chloropropane-1-sulfonate
PubChem CID175139715
Molecular FormulaC6H11ClO3S
Molecular Weight198.67 g/mol
Exact Mass198.01
IUPAC Namecyclopropyl 3-chloropropane-1-sulfonate
SMILESO=S(=O)(CCCCl)OC1CC1
InChIInChI=1S/C6H11ClO3S/c7-4-1-5-11(8,9)10-6-2-3-6/h6H,1-5H2
InChIKeyLDHKJLJZFPUSRC-UHFFFAOYSA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 51.12
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

1-Chloropropan-2-yl ethanesulfonate
CID 246384
3-Chloropropyl ethanesulfonate
CID 246383
Propan-2-yl 2-chloroethanesulfinate
CID 12550045
1-Chloropropyl ethanesulfonate
CID 19922178
2-Chloroethyl cyclopropanesulfonate
CID 174799669
Cyclopropyl 2-chloroethanesulfonate
CID 174799670
3-Chloropropyl cyclopropylmethanesulfonate
CID 175986552
1-Methylethyl 3-chloro-1-propanesulfonate
CID 10058637
[(2R)-1-chloropropan-2-yl] ethanesulfonate
CID 92159936
[(2S)-1-chloropropan-2-yl] ethanesulfonate
CID 92171990
Propan-2-yl 2-chloroethanesulfonate
CID 129922923
Ethyl 3-chloropropane-1-sulfonate
CID 137957835

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 3-chloropropane-1-sulfonate?
The IUPAC name of cyclopropyl 3-chloropropane-1-sulfonate (CID 175139715) is cyclopropyl 3-chloropropane-1-sulfonate.
What is the SMILES notation for cyclopropyl 3-chloropropane-1-sulfonate?
The canonical SMILES for cyclopropyl 3-chloropropane-1-sulfonate is O=S(=O)(CCCCl)OC1CC1.
What is the InChIKey of cyclopropyl 3-chloropropane-1-sulfonate?
The InChIKey is LDHKJLJZFPUSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3S/c7-4-1-5-11(8,9)10-6-2-3-6/h6H,1-5H2.
What are the key properties of cyclopropyl 3-chloropropane-1-sulfonate?
cyclopropyl 3-chloropropane-1-sulfonate has a molecular weight of 198.67 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 3-chloropropane-1-sulfonate is sourced from PubChem (CID 175139715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).