1-ethynylphenoxathiine 10,10-dioxide

C14H8O3S — CID 10824961

IUPAC1-ethynylphenoxathiine 10,10-dioxide
SMILESC#Cc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C14H8O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h1,3-9H
InChIKeyCGDGTIQQHSJDKQ-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.61
Rot. Bonds

About 1-ethynylphenoxathiine 10,10-dioxide

1-ethynylphenoxathiine 10,10-dioxide (PubChem CID 10824961) has the molecular formula C14H8O3S and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-ethynylphenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name1-ethynylphenoxathiine 10,10-dioxide
PubChem CID10824961
Molecular FormulaC14H8O3S
Molecular Weight256.28 g/mol
Exact Mass256.02
IUPAC Name1-ethynylphenoxathiine 10,10-dioxide
SMILESC#Cc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C14H8O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h1,3-9H
InChIKeyCGDGTIQQHSJDKQ-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenoxathiin, 10,10-dioxide
CID 70369
1-Ethylphenoxathiin 10,10-dioxide
CID 126111
1-Phenoxathiinethanol, 10,10-dioxide
CID 9860394
1-(1-Hydroxyethyl)phenoxathiin 10,10-dioxide
CID 9993586
1-Ethenylphenoxathiine 10,10-dioxide
CID 10038124
3-Methyl-phenoxathiine 10,10-dioxide
CID 15259943
1-Methyl-phenoxathiine 10,10-dioxide
CID 10490634
1-Bromomethyl-phenoxathiine 10,10-dioxide
CID 10520068
10,10-Dioxo-10H-10lambda*6*-phenoxathiine-3-carbonitrile
CID 10539063
1,9-Dimethyl-phenoxathiine 10,10-dioxide
CID 10563288
3-Ethyl-phenoxathiine 10,10-dioxide
CID 10587420
3-Ethyl-phenoxathiine
CID 10633121

Frequently Asked Questions

What is the IUPAC name of 1-ethynylphenoxathiine 10,10-dioxide?
The IUPAC name of 1-ethynylphenoxathiine 10,10-dioxide (CID 10824961) is 1-ethynylphenoxathiine 10,10-dioxide.
What is the SMILES notation for 1-ethynylphenoxathiine 10,10-dioxide?
The canonical SMILES for 1-ethynylphenoxathiine 10,10-dioxide is C#Cc1cccc2c1S(=O)(=O)c1ccccc1O2.
What is the InChIKey of 1-ethynylphenoxathiine 10,10-dioxide?
The InChIKey is CGDGTIQQHSJDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h1,3-9H.
What are the key properties of 1-ethynylphenoxathiine 10,10-dioxide?
1-ethynylphenoxathiine 10,10-dioxide has a molecular weight of 256.28 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylphenoxathiine 10,10-dioxide is sourced from PubChem (CID 10824961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).