methyl 3-chloropropane-1-sulfonate

C4H9ClO3S — CID 10012378

IUPACmethyl 3-chloropropane-1-sulfonate
SMILESCOS(=O)(=O)CCCCl
InChIInChI=1S/C4H9ClO3S/c1-8-9(6,7)4-2-3-5/h2-4H2,1H3
InChIKeyDTTPTWTYZLQHGC-UHFFFAOYSA-N
MW172.63 g/mol
LogP0.59
Rot. Bonds4

About methyl 3-chloropropane-1-sulfonate

methyl 3-chloropropane-1-sulfonate (PubChem CID 10012378) has the molecular formula C4H9ClO3S and a molecular weight of 172.63 g/mol. Its IUPAC name is methyl 3-chloropropane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-chloropropane-1-sulfonate
PubChem CID10012378
Molecular FormulaC4H9ClO3S
Molecular Weight172.63 g/mol
Exact Mass172.00
IUPAC Namemethyl 3-chloropropane-1-sulfonate
SMILESCOS(=O)(=O)CCCCl
InChIInChI=1S/C4H9ClO3S/c1-8-9(6,7)4-2-3-5/h2-4H2,1H3
InChIKeyDTTPTWTYZLQHGC-UHFFFAOYSA-N
XLogP0.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.63
LogP ≤ 50.59
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 methyl 3-chloropropane-1-sulfonate?
The IUPAC name of methyl 3-chloropropane-1-sulfonate (CID 10012378) is methyl 3-chloropropane-1-sulfonate.
What is the SMILES notation for methyl 3-chloropropane-1-sulfonate?
The canonical SMILES for methyl 3-chloropropane-1-sulfonate is COS(=O)(=O)CCCCl.
What is the InChIKey of methyl 3-chloropropane-1-sulfonate?
The InChIKey is DTTPTWTYZLQHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO3S/c1-8-9(6,7)4-2-3-5/h2-4H2,1H3.
What are the key properties of methyl 3-chloropropane-1-sulfonate?
methyl 3-chloropropane-1-sulfonate has a molecular weight of 172.63 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloropropane-1-sulfonate is sourced from PubChem (CID 10012378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).