7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one

C14H8F2O3S2 — CID 672100

IUPAC7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3ccc(SC(F)F)cc3)cc(O)cc2s1
InChIInChI=1S/C14H8F2O3S2/c15-13(16)20-9-3-1-7(2-4-9)10-5-8(17)6-11-12(10)19-14(18)21-11/h1-6,13,17H
InChIKeyQHQKHUSTTVWBQF-UHFFFAOYSA-N
MW326.35 g/mol
LogP4.54
Rot. Bonds3

About 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one

7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 672100) has the molecular formula C14H8F2O3S2 and a molecular weight of 326.35 g/mol. Its IUPAC name is 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID672100
Molecular FormulaC14H8F2O3S2
Molecular Weight326.35 g/mol
Exact Mass325.99
IUPAC Name7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3ccc(SC(F)F)cc3)cc(O)cc2s1
InChIInChI=1S/C14H8F2O3S2/c15-13(16)20-9-3-1-7(2-4-9)10-5-8(17)6-11-12(10)19-14(18)21-11/h1-6,13,17H
InChIKeyQHQKHUSTTVWBQF-UHFFFAOYSA-N
XLogP4.54
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one (CID 672100) is 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one is O=c1oc2c(-c3ccc(SC(F)F)cc3)cc(O)cc2s1.
What is the InChIKey of 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is QHQKHUSTTVWBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2O3S2/c15-13(16)20-9-3-1-7(2-4-9)10-5-8(17)6-11-12(10)19-14(18)21-11/h1-6,13,17H.
What are the key properties of 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one?
7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 326.35 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(difluoromethylsulfanyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 672100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).