(4-tert-butylphenyl)sulfinyl benzenesulfonate

C16H18O4S2 — CID 176883145

IUPAC(4-tert-butylphenyl)sulfinyl benzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H18O4S2/c1-16(2,3)13-9-11-14(12-10-13)21(17)20-22(18,19)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyLZJPCFZGHQSPQX-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.41
Rot. Bonds4

About (4-tert-butylphenyl)sulfinyl benzenesulfonate

(4-tert-butylphenyl)sulfinyl benzenesulfonate (PubChem CID 176883145) has the molecular formula C16H18O4S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)sulfinyl benzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)sulfinyl benzenesulfonate
PubChem CID176883145
Molecular FormulaC16H18O4S2
Molecular Weight338.45 g/mol
Exact Mass338.06
IUPAC Name(4-tert-butylphenyl)sulfinyl benzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H18O4S2/c1-16(2,3)13-9-11-14(12-10-13)21(17)20-22(18,19)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyLZJPCFZGHQSPQX-UHFFFAOYSA-N
XLogP3.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate
CID 69427157
bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 130316907
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90912410
bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 141160648
(2-tert-butylphenyl) benzenesulfonate
CID 87462365
1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
CID 23435173
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
(4-tert-butylphenyl)sulfinylphosphane
CID 70807217
1-tert-butyl-4-phenylbenzene;sulfuryl dichloride
CID 174793677

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)sulfinyl benzenesulfonate?
The IUPAC name of (4-tert-butylphenyl)sulfinyl benzenesulfonate (CID 176883145) is (4-tert-butylphenyl)sulfinyl benzenesulfonate.
What is the SMILES notation for (4-tert-butylphenyl)sulfinyl benzenesulfonate?
The canonical SMILES for (4-tert-butylphenyl)sulfinyl benzenesulfonate is CC(C)(C)c1ccc(S(=O)OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)sulfinyl benzenesulfonate?
The InChIKey is LZJPCFZGHQSPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S2/c1-16(2,3)13-9-11-14(12-10-13)21(17)20-22(18,19)15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of (4-tert-butylphenyl)sulfinyl benzenesulfonate?
(4-tert-butylphenyl)sulfinyl benzenesulfonate has a molecular weight of 338.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)sulfinyl benzenesulfonate is sourced from PubChem (CID 176883145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).