(3-chlorophenyl) hydrogen sulfate

C6H5ClO4S — CID 69041197

IUPAC(3-chlorophenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(Cl)c1
InChIInChI=1S/C6H5ClO4S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4H,(H,8,9,10)
InChIKeyCJXHYODEJGJQKF-UHFFFAOYSA-N
MW208.62 g/mol
LogP1.52
Rot. Bonds2

About (3-chlorophenyl) hydrogen sulfate

(3-chlorophenyl) hydrogen sulfate (PubChem CID 69041197) has the molecular formula C6H5ClO4S and a molecular weight of 208.62 g/mol. Its IUPAC name is (3-chlorophenyl) hydrogen sulfate.

Molecular Properties

Compound Name(3-chlorophenyl) hydrogen sulfate
PubChem CID69041197
Molecular FormulaC6H5ClO4S
Molecular Weight208.62 g/mol
Exact Mass207.96
IUPAC Name(3-chlorophenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(Cl)c1
InChIInChI=1S/C6H5ClO4S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4H,(H,8,9,10)
InChIKeyCJXHYODEJGJQKF-UHFFFAOYSA-N
XLogP1.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.62
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) benzenesulfonate
CID 21122232
(3-ethenylphenyl) hydrogen sulfate
CID 24987667
(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
CID 174344556
4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434661
[3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate
CID 131838907
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
[3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate
CID 69045913
4-(3-chlorophenoxy)benzenesulfonyl fluoride
CID 165459698
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(3-chlorophenyl) N-methoxysulfonylcarbamate
CID 10778122

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) hydrogen sulfate?
The IUPAC name of (3-chlorophenyl) hydrogen sulfate (CID 69041197) is (3-chlorophenyl) hydrogen sulfate.
What is the SMILES notation for (3-chlorophenyl) hydrogen sulfate?
The canonical SMILES for (3-chlorophenyl) hydrogen sulfate is O=S(=O)(O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) hydrogen sulfate?
The InChIKey is CJXHYODEJGJQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO4S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4H,(H,8,9,10).
What are the key properties of (3-chlorophenyl) hydrogen sulfate?
(3-chlorophenyl) hydrogen sulfate has a molecular weight of 208.62 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) hydrogen sulfate is sourced from PubChem (CID 69041197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).