(3-chlorophenyl)methylsulfanyl sulfate

C7H6ClO4S2- — CID 23326317

IUPAC(3-chlorophenyl)methylsulfanyl sulfate
SMILESO=S(=O)([O-])OSCc1cccc(Cl)c1
InChIInChI=1S/C7H7ClO4S2/c8-7-3-1-2-6(4-7)5-13-12-14(9,10)11/h1-4H,5H2,(H,9,10,11)/p-1
InChIKeyZNJPIGZPJVAWNR-UHFFFAOYSA-M
MW253.71 g/mol
LogP1.97
Rot. Bonds4

About (3-chlorophenyl)methylsulfanyl sulfate

(3-chlorophenyl)methylsulfanyl sulfate (PubChem CID 23326317) has the molecular formula C7H6ClO4S2- and a molecular weight of 253.71 g/mol. Its IUPAC name is (3-chlorophenyl)methylsulfanyl sulfate.

Molecular Properties

Compound Name(3-chlorophenyl)methylsulfanyl sulfate
PubChem CID23326317
Molecular FormulaC7H6ClO4S2-
Molecular Weight253.71 g/mol
Exact Mass252.94
IUPAC Name(3-chlorophenyl)methylsulfanyl sulfate
SMILESO=S(=O)([O-])OSCc1cccc(Cl)c1
InChIInChI=1S/C7H7ClO4S2/c8-7-3-1-2-6(4-7)5-13-12-14(9,10)11/h1-4H,5H2,(H,9,10,11)/p-1
InChIKeyZNJPIGZPJVAWNR-UHFFFAOYSA-M
XLogP1.97
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
bis(3-chlorobenzenesulfonate);mercury(2+)
CID 22604170
lithium (3-chlorophenyl)methylazanide
CID 142040890
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2274954
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 3291034
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene
CID 175221964
2-[(3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
CID 18526229
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
1-chloro-3-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91655656

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methylsulfanyl sulfate?
The IUPAC name of (3-chlorophenyl)methylsulfanyl sulfate (CID 23326317) is (3-chlorophenyl)methylsulfanyl sulfate.
What is the SMILES notation for (3-chlorophenyl)methylsulfanyl sulfate?
The canonical SMILES for (3-chlorophenyl)methylsulfanyl sulfate is O=S(=O)([O-])OSCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methylsulfanyl sulfate?
The InChIKey is ZNJPIGZPJVAWNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO4S2/c8-7-3-1-2-6(4-7)5-13-12-14(9,10)11/h1-4H,5H2,(H,9,10,11)/p-1.
What are the key properties of (3-chlorophenyl)methylsulfanyl sulfate?
(3-chlorophenyl)methylsulfanyl sulfate has a molecular weight of 253.71 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methylsulfanyl sulfate is sourced from PubChem (CID 23326317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).