(4-benzylphenyl) hydrogen sulfate

C13H12O4S — CID 102532776

IUPAC(4-benzylphenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12O4S/c14-18(15,16)17-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,14,15,16)
InChIKeyYRWWEZLSKZVEOJ-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.46
Rot. Bonds4

About (4-benzylphenyl) hydrogen sulfate

(4-benzylphenyl) hydrogen sulfate (PubChem CID 102532776) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is (4-benzylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(4-benzylphenyl) hydrogen sulfate
PubChem CID102532776
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name(4-benzylphenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12O4S/c14-18(15,16)17-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,14,15,16)
InChIKeyYRWWEZLSKZVEOJ-UHFFFAOYSA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.46
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

ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
(4-ethylphenyl) hydrogen sulfate;hydrate
CID 141479577
[4-(2-phenylethenyl)phenyl] hydrogen sulfate
CID 175093290
benzenesulfonic acid;benzylbenzene
CID 18989090
[4-(2-phenylcyclobutyl)phenyl] hydrogen sulfate
CID 131838290
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
(4-nonylphenyl) hydrogen sulfate
CID 18186063
phenyl(113C)methylbenzene
CID 11194569
benzyl hydrogen sulfate
CID 20818
(3-ethylphenyl) hydrogen sulfate
CID 86290012
1,4-dibenzylbenzene;ethane
CID 91406396

Frequently Asked Questions

What is the IUPAC name of (4-benzylphenyl) hydrogen sulfate?
The IUPAC name of (4-benzylphenyl) hydrogen sulfate (CID 102532776) is (4-benzylphenyl) hydrogen sulfate.
What is the SMILES notation for (4-benzylphenyl) hydrogen sulfate?
The canonical SMILES for (4-benzylphenyl) hydrogen sulfate is O=S(=O)(O)Oc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of (4-benzylphenyl) hydrogen sulfate?
The InChIKey is YRWWEZLSKZVEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c14-18(15,16)17-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,14,15,16).
What are the key properties of (4-benzylphenyl) hydrogen sulfate?
(4-benzylphenyl) hydrogen sulfate has a molecular weight of 264.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylphenyl) hydrogen sulfate is sourced from PubChem (CID 102532776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).