[3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate

C13H9F3O4S — CID 69045913

IUPAC[3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H9F3O4S/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)20-21(17,18)19/h1-8H,(H,17,18,19)
InChIKeyCNLYAYYUCIYIHH-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.55
Rot. Bonds3

About [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate

[3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate (PubChem CID 69045913) has the molecular formula C13H9F3O4S and a molecular weight of 318.27 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate
PubChem CID69045913
Molecular FormulaC13H9F3O4S
Molecular Weight318.27 g/mol
Exact Mass318.02
IUPAC Name[3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H9F3O4S/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)20-21(17,18)19/h1-8H,(H,17,18,19)
InChIKeyCNLYAYYUCIYIHH-UHFFFAOYSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.55
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

1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
1-phenoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 91805474
CID 131866586
CID 131866586
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1-fluorosulfonyloxy-3-(trifluoromethyl)benzene
CID 71651266
3-[4-(trifluoromethyl)phenyl]benzenesulfinic acid
CID 59803428
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623
[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 59412889
2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
CID 171056262

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate (CID 69045913) is [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate is O=S(=O)(O)Oc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate?
The InChIKey is CNLYAYYUCIYIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O4S/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)20-21(17,18)19/h1-8H,(H,17,18,19).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate?
[3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate has a molecular weight of 318.27 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 69045913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).