[4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate

C15H14N4O3S — CID 60538267

IUPAC[4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C15H14N4O3S/c20-23(21,11-10-13-4-2-1-3-5-13)22-15-8-6-14(7-9-15)19-12-16-17-18-19/h1-9,12H,10-11H2
InChIKeyRVBBSVFXDFRVDL-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.61
Rot. Bonds6

About [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate

[4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate (PubChem CID 60538267) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate
PubChem CID60538267
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name[4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate
SMILESO=S(=O)(CCc1ccccc1)Oc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C15H14N4O3S/c20-23(21,11-10-13-4-2-1-3-5-13)22-15-8-6-14(7-9-15)19-12-16-17-18-19/h1-9,12H,10-11H2
InChIKeyRVBBSVFXDFRVDL-UHFFFAOYSA-N
XLogP1.61
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(tetrazol-1-yl)phenyl] trifluoromethanesulfonate
CID 88559232
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
[4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate
CID 31391188
naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047
[4-(tetrazol-1-yl)phenyl] 2,2-diphenylacetate
CID 4815617
N-[(2R)-4-phenylbutan-2-yl]-4-(tetrazol-1-yl)benzamide
CID 28935025
2-[4-(2-phenylethylsulfonyloxy)anilino]acetic acid
CID 88738798
benzyl N-[4-(tetrazol-1-yl)phenyl]carbamate
CID 122584873
4-phenoxy-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729233
2-(4-phenoxyphenoxy)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 55500018
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
1-[4-[(3-chlorophenyl)methoxy]phenyl]tetrazole
CID 7697447

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate (CID 60538267) is [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate is O=S(=O)(CCc1ccccc1)Oc1ccc(-n2cnnn2)cc1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate?
The InChIKey is RVBBSVFXDFRVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-23(21,11-10-13-4-2-1-3-5-13)22-15-8-6-14(7-9-15)19-12-16-17-18-19/h1-9,12H,10-11H2.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate?
[4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate has a molecular weight of 330.37 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate is sourced from PubChem (CID 60538267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).