1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide

C15H13FO4S — CID 18687712

IUPAC1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide
SMILESCC(C)Oc1ccc2c(c1)Oc1cccc(F)c1S2(=O)=O
InChIInChI=1S/C15H13FO4S/c1-9(2)19-10-6-7-14-13(8-10)20-12-5-3-4-11(16)15(12)21(14,17)18/h3-9H,1-2H3
InChIKeyLSVZZMVCCATLDY-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.55
Rot. Bonds2

About 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide

1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide (PubChem CID 18687712) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide.

Molecular Properties

Compound Name1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide
PubChem CID18687712
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide
SMILESCC(C)Oc1ccc2c(c1)Oc1cccc(F)c1S2(=O)=O
InChIInChI=1S/C15H13FO4S/c1-9(2)19-10-6-7-14-13(8-10)20-12-5-3-4-11(16)15(12)21(14,17)18/h3-9H,1-2H3
InChIKeyLSVZZMVCCATLDY-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide?
The IUPAC name of 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide (CID 18687712) is 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide.
What is the SMILES notation for 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide?
The canonical SMILES for 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide is CC(C)Oc1ccc2c(c1)Oc1cccc(F)c1S2(=O)=O.
What is the InChIKey of 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide?
The InChIKey is LSVZZMVCCATLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-9(2)19-10-6-7-14-13(8-10)20-12-5-3-4-11(16)15(12)21(14,17)18/h3-9H,1-2H3.
What are the key properties of 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide?
1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide has a molecular weight of 308.33 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-propan-2-yloxyphenoxathiine 10,10-dioxide is sourced from PubChem (CID 18687712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).