6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide

C17H16O4S — CID 118729380

IUPAC6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C17H16O4S/c1-12(2)20-16-6-3-13(4-7-16)14-5-8-17-15(11-14)9-10-22(18,19)21-17/h3-12H,1-2H3
InChIKeySFIKCLMJXVFOCK-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.83
Rot. Bonds3

About 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide

6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 118729380) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID118729380
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C17H16O4S/c1-12(2)20-16-6-3-13(4-7-16)14-5-8-17-15(11-14)9-10-22(18,19)21-17/h3-12H,1-2H3
InChIKeySFIKCLMJXVFOCK-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (CID 118729380) is 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is CC(C)Oc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1.
What is the InChIKey of 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is SFIKCLMJXVFOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-12(2)20-16-6-3-13(4-7-16)14-5-8-17-15(11-14)9-10-22(18,19)21-17/h3-12H,1-2H3.
What are the key properties of 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 316.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propan-2-yloxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 118729380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).