[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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Related Compounds

[4-(2-phenylethenyl)phenyl] hydrogen sulfate
CID 175093290
ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
[(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate
CID 71749755
(1R,2R,3R,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 98598015
(1R,2R,3S,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 124792855
[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 164923584
trans-(1R,2S)-2-phenylcyclobutane-1-sulfonyl chloride
CID 155978186
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
[(1S,2S)-2-phenylcyclobutyl]methanol
CID 99991987
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
(2-methylsulfonylcyclopropyl)benzene
CID 89149052
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296

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).