6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide

C18H18O3S — CID 118729382

IUPAC6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C18H18O3S/c1-18(2,3)16-7-4-13(5-8-16)14-6-9-17-15(12-14)10-11-22(19,20)21-17/h4-12H,1-3H3
InChIKeyVDNMSHYSRMVJFG-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.34
Rot. Bonds1

About 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide

6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 118729382) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID118729382
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C18H18O3S/c1-18(2,3)16-7-4-13(5-8-16)14-6-9-17-15(12-14)10-11-22(19,20)21-17/h4-12H,1-3H3
InChIKeyVDNMSHYSRMVJFG-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.34
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

[1,1'-Biphenyl]-4-yl methanesulfonate
CID 7313953
Naphtho[1,2-E][1,2]Oxathiine 3,3-Dioxide
CID 71719377
4-Tert-butylphenyl methanesulfonate
CID 5159894
6-Phenyl-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729374
6-(4-Methylphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729375
6-(2-Methylphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729376
6-(4-Fluorophenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729377
6-(3-Fluorophenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729378
6-(4-Methoxyphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729379
6-[4-(Trifluoromethyl)phenyl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729383
6-[3-(Trifluoromethyl)phenyl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729384
4-Tert-butylphenyl benzenesulfonate
CID 221857

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (CID 118729382) is 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is CC(C)(C)c1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is VDNMSHYSRMVJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-18(2,3)16-7-4-13(5-8-16)14-6-9-17-15(12-14)10-11-22(19,20)21-17/h4-12H,1-3H3.
What are the key properties of 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 314.41 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 118729382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).