7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol

C13H17ClFNO4S — CID 66975832

IUPAC7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol
SMILESCS(=O)(=O)CC1(O)CNCCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO4S/c1-21(18,19)8-13(17)7-16-4-5-20-12(13)9-2-3-10(14)11(15)6-9/h2-3,6,12,16-17H,4-5,7-8H2,1H3
InChIKeySAXHAPAVQFWYTK-UHFFFAOYSA-N
MW337.80 g/mol
LogP0.92
Rot. Bonds3

About 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol

7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol (PubChem CID 66975832) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol
PubChem CID66975832
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol
SMILESCS(=O)(=O)CC1(O)CNCCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO4S/c1-21(18,19)8-13(17)7-16-4-5-20-12(13)9-2-3-10(14)11(15)6-9/h2-3,6,12,16-17H,4-5,7-8H2,1H3
InChIKeySAXHAPAVQFWYTK-UHFFFAOYSA-N
XLogP0.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol?
The IUPAC name of 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol (CID 66975832) is 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol?
The canonical SMILES for 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol is CS(=O)(=O)CC1(O)CNCCOC1c1ccc(Cl)c(F)c1.
What is the InChIKey of 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol?
The InChIKey is SAXHAPAVQFWYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-21(18,19)8-13(17)7-16-4-5-20-12(13)9-2-3-10(14)11(15)6-9/h2-3,6,12,16-17H,4-5,7-8H2,1H3.
What are the key properties of 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol?
7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol has a molecular weight of 337.80 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-fluorophenyl)-6-(methylsulfonylmethyl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 66975832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).