[4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate

C16H16O4S — CID 131838290

IUPAC[4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(C2CCC2c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c17-21(18,19)20-14-8-6-13(7-9-14)16-11-10-15(16)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,17,18,19)
InChIKeyOTHADQSPTSPVSZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.53
Rot. Bonds4

About [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate

[4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate (PubChem CID 131838290) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate
PubChem CID131838290
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name[4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(C2CCC2c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c17-21(18,19)20-14-8-6-13(7-9-14)16-11-10-15(16)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,17,18,19)
InChIKeyOTHADQSPTSPVSZ-UHFFFAOYSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate?
The IUPAC name of [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate (CID 131838290) is [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate.
What is the SMILES notation for [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate?
The canonical SMILES for [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate is O=S(=O)(O)Oc1ccc(C2CCC2c2ccccc2)cc1.
What is the InChIKey of [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate?
The InChIKey is OTHADQSPTSPVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c17-21(18,19)20-14-8-6-13(7-9-14)16-11-10-15(16)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,17,18,19).
What are the key properties of [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate?
[4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate has a molecular weight of 304.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate is sourced from PubChem (CID 131838290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).