1-pentylphenoxathiine 10,10-dioxide

C17H18O3S — CID 10804329

IUPAC1-pentylphenoxathiine 10,10-dioxide
SMILESCCCCCc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C17H18O3S/c1-2-3-4-8-13-9-7-11-15-17(13)21(18,19)16-12-6-5-10-14(16)20-15/h5-7,9-12H,2-4,8H2,1H3
InChIKeyUKZXOQZSXGVIQX-UHFFFAOYSA-N
MW302.39 g/mol
LogP4.36
Rot. Bonds4

About 1-pentylphenoxathiine 10,10-dioxide

1-pentylphenoxathiine 10,10-dioxide (PubChem CID 10804329) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 1-pentylphenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name1-pentylphenoxathiine 10,10-dioxide
PubChem CID10804329
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name1-pentylphenoxathiine 10,10-dioxide
SMILESCCCCCc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C17H18O3S/c1-2-3-4-8-13-9-7-11-15-17(13)21(18,19)16-12-6-5-10-14(16)20-15/h5-7,9-12H,2-4,8H2,1H3
InChIKeyUKZXOQZSXGVIQX-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentylphenoxathiine 10,10-dioxide?
The IUPAC name of 1-pentylphenoxathiine 10,10-dioxide (CID 10804329) is 1-pentylphenoxathiine 10,10-dioxide.
What is the SMILES notation for 1-pentylphenoxathiine 10,10-dioxide?
The canonical SMILES for 1-pentylphenoxathiine 10,10-dioxide is CCCCCc1cccc2c1S(=O)(=O)c1ccccc1O2.
What is the InChIKey of 1-pentylphenoxathiine 10,10-dioxide?
The InChIKey is UKZXOQZSXGVIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-2-3-4-8-13-9-7-11-15-17(13)21(18,19)16-12-6-5-10-14(16)20-15/h5-7,9-12H,2-4,8H2,1H3.
What are the key properties of 1-pentylphenoxathiine 10,10-dioxide?
1-pentylphenoxathiine 10,10-dioxide has a molecular weight of 302.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylphenoxathiine 10,10-dioxide is sourced from PubChem (CID 10804329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).