[4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate

C18H20N4O3S — CID 31391188

IUPAC[4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate
SMILESCc1c(C)c(C)c(S(=O)(=O)Oc2ccc(-n3cnnn3)cc2)c(C)c1C
InChIInChI=1S/C18H20N4O3S/c1-11-12(2)14(4)18(15(5)13(11)3)26(23,24)25-17-8-6-16(7-9-17)22-10-19-20-21-22/h6-10H,1-5H3
InChIKeyHCWRTCVSKZAEAO-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.97
Rot. Bonds4

About [4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate

[4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate (PubChem CID 31391188) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate
PubChem CID31391188
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name[4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate
SMILESCc1c(C)c(C)c(S(=O)(=O)Oc2ccc(-n3cnnn3)cc2)c(C)c1C
InChIInChI=1S/C18H20N4O3S/c1-11-12(2)14(4)18(15(5)13(11)3)26(23,24)25-17-8-6-16(7-9-17)22-10-19-20-21-22/h6-10H,1-5H3
InChIKeyHCWRTCVSKZAEAO-UHFFFAOYSA-N
XLogP2.97
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.97
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-(tetrazol-1-yl)phenyl] 2-phenylethanesulfonate
CID 60538267
4-(tetrazol-1-yl)benzenesulfonamide
CID 1239248
2-[4-(tetrazol-1-yl)phenoxy]propanoic acid
CID 6485344
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
CID 18083077
N,N-dimethyl-4-[4-(tetrazol-1-yl)phenoxy]piperidine-1-sulfonamide
CID 46262720
4-(tetrazol-1-yl)benzaldehyde
CID 55266152
[4-(tetrazol-1-yl)phenyl] 5-methylthiophene-2-carboxylate
CID 26241893
1-(4-ethenylsulfonylphenyl)tetrazole
CID 102223380
1-(4-fluorophenyl)tetrazole
CID 825628
4-(tetrazol-1-yl)phenolate
CID 101371881

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate (CID 31391188) is [4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate is Cc1c(C)c(C)c(S(=O)(=O)Oc2ccc(-n3cnnn3)cc2)c(C)c1C.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate?
The InChIKey is HCWRTCVSKZAEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11-12(2)14(4)18(15(5)13(11)3)26(23,24)25-17-8-6-16(7-9-17)22-10-19-20-21-22/h6-10H,1-5H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate?
[4-(tetrazol-1-yl)phenyl] 2,3,4,5,6-pentamethylbenzenesulfonate has a molecular weight of 372.45 g/mol, XLogP of 2.97, 4 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] 2,3,4,5,6-pentamethylbenzenesulfonate is sourced from PubChem (CID 31391188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).