(4-fluorophenyl)methylsulfanyl hydrogen sulfate

C7H7FO4S2 — CID 23326308

IUPAC(4-fluorophenyl)methylsulfanyl hydrogen sulfate
SMILESO=S(=O)(O)OSCc1ccc(F)cc1
InChIInChI=1S/C7H7FO4S2/c8-7-3-1-6(2-4-7)5-13-12-14(9,10)11/h1-4H,5H2,(H,9,10,11)
InChIKeyDNAFFTBDOYTTRM-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.79
Rot. Bonds4

About (4-fluorophenyl)methylsulfanyl hydrogen sulfate

(4-fluorophenyl)methylsulfanyl hydrogen sulfate (PubChem CID 23326308) has the molecular formula C7H7FO4S2 and a molecular weight of 238.26 g/mol. Its IUPAC name is (4-fluorophenyl)methylsulfanyl hydrogen sulfate.

Molecular Properties

Compound Name(4-fluorophenyl)methylsulfanyl hydrogen sulfate
PubChem CID23326308
Molecular FormulaC7H7FO4S2
Molecular Weight238.26 g/mol
Exact Mass237.98
IUPAC Name(4-fluorophenyl)methylsulfanyl hydrogen sulfate
SMILESO=S(=O)(O)OSCc1ccc(F)cc1
InChIInChI=1S/C7H7FO4S2/c8-7-3-1-6(2-4-7)5-13-12-14(9,10)11/h1-4H,5H2,(H,9,10,11)
InChIKeyDNAFFTBDOYTTRM-UHFFFAOYSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 151287541
1-fluoro-4-(trifluoromethylsulfanylmethyl)benzene
CID 166440250
(4-fluorophenyl)methanesulfonamide
CID 16785078
S-[(4-fluorophenyl)methyl] benzenecarbothioate
CID 102526434
N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28579550
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
4-[(4-fluorophenyl)methylsulfanylmethyl]aniline
CID 82177943
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206
1-fluoro-4-[(sulfamoylamino)oxymethyl]benzene
CID 154203860
3-(4-fluorophenyl)-2-hydroxypropane-1-sulfonyl fluoride
CID 115041325
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methylsulfanyl hydrogen sulfate?
The IUPAC name of (4-fluorophenyl)methylsulfanyl hydrogen sulfate (CID 23326308) is (4-fluorophenyl)methylsulfanyl hydrogen sulfate.
What is the SMILES notation for (4-fluorophenyl)methylsulfanyl hydrogen sulfate?
The canonical SMILES for (4-fluorophenyl)methylsulfanyl hydrogen sulfate is O=S(=O)(O)OSCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methylsulfanyl hydrogen sulfate?
The InChIKey is DNAFFTBDOYTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO4S2/c8-7-3-1-6(2-4-7)5-13-12-14(9,10)11/h1-4H,5H2,(H,9,10,11).
What are the key properties of (4-fluorophenyl)methylsulfanyl hydrogen sulfate?
(4-fluorophenyl)methylsulfanyl hydrogen sulfate has a molecular weight of 238.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methylsulfanyl hydrogen sulfate is sourced from PubChem (CID 23326308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).