[4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate

C18H18N2O3S2 — CID 2765540

IUPAC[4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(-c3csnn3)cc2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-18(2,3)14-6-10-16(11-7-14)25(21,22)23-15-8-4-13(5-9-15)17-12-24-20-19-17/h4-12H,1-3H3
InChIKeyWAPZXHIGSBWXLE-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.27
Rot. Bonds4

About [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate

[4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 2765540) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate
PubChem CID2765540
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name[4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(-c3csnn3)cc2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-18(2,3)14-6-10-16(11-7-14)25(21,22)23-15-8-4-13(5-9-15)17-12-24-20-19-17/h4-12H,1-3H3
InChIKeyWAPZXHIGSBWXLE-UHFFFAOYSA-N
XLogP4.27
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate
CID 87653010
(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate
CID 46406425
4-[4-(2,2-dimethylpropyl)phenyl]thiadiazole
CID 20774353
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate
CID 32737743
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296
4-phenylthiadiazole;sulfuryl dichloride
CID 174557887
[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate
CID 58151668
[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate
CID 26942777

Frequently Asked Questions

What is the IUPAC name of [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate (CID 2765540) is [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(-c3csnn3)cc2)cc1.
What is the InChIKey of [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is WAPZXHIGSBWXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-18(2,3)14-6-10-16(11-7-14)25(21,22)23-15-8-4-13(5-9-15)17-12-24-20-19-17/h4-12H,1-3H3.
What are the key properties of [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate?
[4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 374.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiadiazol-4-yl)phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 2765540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).