[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate

C4H8Cl2O5S — CID 142645299

IUPAC[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H](CCl)[C@@H](O)CCl
InChIInChI=1S/C4H8Cl2O5S/c5-1-3(7)4(2-6)11-12(8,9)10/h3-4,7H,1-2H2,(H,8,9,10)/t3-,4-/m0/s1
InChIKeyTYSXYCRPEVXVCF-IMJSIDKUSA-N
MW239.08 g/mol
LogP0.01
Rot. Bonds5

About [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate

[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate (PubChem CID 142645299) has the molecular formula C4H8Cl2O5S and a molecular weight of 239.08 g/mol. Its IUPAC name is [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate
PubChem CID142645299
Molecular FormulaC4H8Cl2O5S
Molecular Weight239.08 g/mol
Exact Mass237.95
IUPAC Name[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H](CCl)[C@@H](O)CCl
InChIInChI=1S/C4H8Cl2O5S/c5-1-3(7)4(2-6)11-12(8,9)10/h3-4,7H,1-2H2,(H,8,9,10)/t3-,4-/m0/s1
InChIKeyTYSXYCRPEVXVCF-IMJSIDKUSA-N
XLogP0.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
azane;1,4-dihydroxypentan-3-yl hydrogen sulfate
CID 174144532
1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)
CID 170846619
1-chloropropyl hydrogen sulfate
CID 21327629
[hydroxy(methoxy)methyl] hydrogen sulfate
CID 88715714
1,2,2-trichloroethyl hydrogen sulfate
CID 174968956
1,3-disulfooxybutan-2-yl hydrogen sulfate
CID 118687694
1-amino-3-chloropropan-2-ol;methanesulfonic acid
CID 87816354
3-aminopropane-1,1,2-triol;methyl hydrogen sulfate
CID 175020131
bis(hydroxymethyl) sulfate;dihydroxymethyl hydrogen sulfate
CID 174819449
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate (CID 142645299) is [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate is O=S(=O)(O)O[C@@H](CCl)[C@@H](O)CCl.
What is the InChIKey of [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate?
The InChIKey is TYSXYCRPEVXVCF-IMJSIDKUSA-N. The full InChI is InChI=1S/C4H8Cl2O5S/c5-1-3(7)4(2-6)11-12(8,9)10/h3-4,7H,1-2H2,(H,8,9,10)/t3-,4-/m0/s1.
What are the key properties of [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate?
[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate has a molecular weight of 239.08 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate is sourced from PubChem (CID 142645299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).