(2-tert-butylphenyl) benzenesulfonate

C16H18O3S — CID 87462365

IUPAC(2-tert-butylphenyl) benzenesulfonate
SMILESCC(C)(C)c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O3S/c1-16(2,3)14-11-7-8-12-15(14)19-20(17,18)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeyUTIVGVRDHWTPJO-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.75
Rot. Bonds3

About (2-tert-butylphenyl) benzenesulfonate

(2-tert-butylphenyl) benzenesulfonate (PubChem CID 87462365) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (2-tert-butylphenyl) benzenesulfonate.

Molecular Properties

Compound Name(2-tert-butylphenyl) benzenesulfonate
PubChem CID87462365
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(2-tert-butylphenyl) benzenesulfonate
SMILESCC(C)(C)c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O3S/c1-16(2,3)14-11-7-8-12-15(14)19-20(17,18)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeyUTIVGVRDHWTPJO-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate
CID 142536499
(2-chlorophenyl) benzenesulfonate
CID 21122233
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
(2-propylphenyl) benzenesulfonate
CID 19966677
[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate
CID 31110062
4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
CID 23435173
[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate
CID 23034183
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
(2-pentylphenyl) benzenesulfonate
CID 88574492
lithium 2-(2-tert-butylphenoxy)acetate
CID 19205698
[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
CID 126116619

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl) benzenesulfonate?
The IUPAC name of (2-tert-butylphenyl) benzenesulfonate (CID 87462365) is (2-tert-butylphenyl) benzenesulfonate.
What is the SMILES notation for (2-tert-butylphenyl) benzenesulfonate?
The canonical SMILES for (2-tert-butylphenyl) benzenesulfonate is CC(C)(C)c1ccccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (2-tert-butylphenyl) benzenesulfonate?
The InChIKey is UTIVGVRDHWTPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-16(2,3)14-11-7-8-12-15(14)19-20(17,18)13-9-5-4-6-10-13/h4-12H,1-3H3.
What are the key properties of (2-tert-butylphenyl) benzenesulfonate?
(2-tert-butylphenyl) benzenesulfonate has a molecular weight of 290.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl) benzenesulfonate is sourced from PubChem (CID 87462365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).