[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate

C17H18N4O3S — CID 26942777

IUPAC[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C17H18N4O3S/c1-17(2,3)13-7-9-16(10-8-13)25(22,23)24-15-6-4-5-14(11-15)21-12-18-19-20-21/h4-12H,1-3H3
InChIKeyMZQBDKJFACRKLF-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.73
Rot. Bonds4

About [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate

[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 26942777) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate
PubChem CID26942777
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C17H18N4O3S/c1-17(2,3)13-7-9-16(10-8-13)25(22,23)24-15-6-4-5-14(11-15)21-12-18-19-20-21/h4-12H,1-3H3
InChIKeyMZQBDKJFACRKLF-UHFFFAOYSA-N
XLogP2.73
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.73
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

[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate
CID 24525725
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
CID 18083077
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 39793351
[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
CID 26942780
[3-(tetrazol-1-yl)phenyl] 8-fluoroquinoline-5-sulfonate
CID 37497483
N-[3-(tetrazol-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 9317050
2-hydroxy-2-[3-(tetrazol-1-yl)phenyl]propanamide
CID 62225652
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
2-hydroxy-2-[3-(tetrazol-1-yl)phenyl]propanoic acid
CID 61237433
[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 41194315
ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate
CID 62393971

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate (CID 26942777) is [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is MZQBDKJFACRKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-17(2,3)13-7-9-16(10-8-13)25(22,23)24-15-6-4-5-14(11-15)21-12-18-19-20-21/h4-12H,1-3H3.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate?
[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 358.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 26942777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).