1-chloropropyl hydrogen sulfate

C3H7ClO4S — CID 21327629

IUPAC1-chloropropyl hydrogen sulfate
SMILESCCC(Cl)OS(=O)(=O)O
InChIInChI=1S/C3H7ClO4S/c1-2-3(4)8-9(5,6)7/h3H,2H2,1H3,(H,5,6,7)
InChIKeyFXTVUCUVRPLSBW-UHFFFAOYSA-N
MW174.60 g/mol
LogP0.78
Rot. Bonds3

About 1-chloropropyl hydrogen sulfate

1-chloropropyl hydrogen sulfate (PubChem CID 21327629) has the molecular formula C3H7ClO4S and a molecular weight of 174.60 g/mol. Its IUPAC name is 1-chloropropyl hydrogen sulfate.

Molecular Properties

Compound Name1-chloropropyl hydrogen sulfate
PubChem CID21327629
Molecular FormulaC3H7ClO4S
Molecular Weight174.60 g/mol
Exact Mass173.98
IUPAC Name1-chloropropyl hydrogen sulfate
SMILESCCC(Cl)OS(=O)(=O)O
InChIInChI=1S/C3H7ClO4S/c1-2-3(4)8-9(5,6)7/h3H,2H2,1H3,(H,5,6,7)
InChIKeyFXTVUCUVRPLSBW-UHFFFAOYSA-N
XLogP0.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.60
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-sulfooxypropane-1-sulfonic acid
CID 87984449
pent-1-en-3-yl hydrogen sulfate
CID 87155299
1,2,2-trichloroethyl hydrogen sulfate
CID 174968956
pentan-2-yl hydrogen sulfate
CID 23335662
1-chloro-1-(1-chloropropoxy)propane
CID 20501667
1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
decan-3-yl hydrogen sulfate
CID 88755449
ethyl-oxo-(1-sulfooxyethyl)phosphanium
CID 139581741
propan-2-yl hydrogen sulfate;triethyl(methyl)azanium
CID 174759318
1-chloropropyl nitrate
CID 18927537
1-chloropropyl 2,2-dichloroacetate
CID 13030332

Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl hydrogen sulfate?
The IUPAC name of 1-chloropropyl hydrogen sulfate (CID 21327629) is 1-chloropropyl hydrogen sulfate.
What is the SMILES notation for 1-chloropropyl hydrogen sulfate?
The canonical SMILES for 1-chloropropyl hydrogen sulfate is CCC(Cl)OS(=O)(=O)O.
What is the InChIKey of 1-chloropropyl hydrogen sulfate?
The InChIKey is FXTVUCUVRPLSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO4S/c1-2-3(4)8-9(5,6)7/h3H,2H2,1H3,(H,5,6,7).
What are the key properties of 1-chloropropyl hydrogen sulfate?
1-chloropropyl hydrogen sulfate has a molecular weight of 174.60 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl hydrogen sulfate is sourced from PubChem (CID 21327629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).