(3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one

C16H13FO4S — CID 164665794

IUPAC(3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OC[C@@H]1CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FO4S/c17-12-5-7-13(8-6-12)22(19,20)10-11-9-21-15-4-2-1-3-14(15)16(11)18/h1-8,11H,9-10H2/t11-/m1/s1
InChIKeyXSWQSTDXZDQOIK-LLVKDONJSA-N
MW320.34 g/mol
LogP2.49
Rot. Bonds3

About (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one

(3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one (PubChem CID 164665794) has the molecular formula C16H13FO4S and a molecular weight of 320.34 g/mol. Its IUPAC name is (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one
PubChem CID164665794
Molecular FormulaC16H13FO4S
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Name(3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OC[C@@H]1CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13FO4S/c17-12-5-7-13(8-6-12)22(19,20)10-11-9-21-15-4-2-1-3-14(15)16(11)18/h1-8,11H,9-10H2/t11-/m1/s1
InChIKeyXSWQSTDXZDQOIK-LLVKDONJSA-N
XLogP2.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one (CID 164665794) is (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one is O=C1c2ccccc2OC[C@@H]1CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one?
The InChIKey is XSWQSTDXZDQOIK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13FO4S/c17-12-5-7-13(8-6-12)22(19,20)10-11-9-21-15-4-2-1-3-14(15)16(11)18/h1-8,11H,9-10H2/t11-/m1/s1.
What are the key properties of (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one?
(3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one has a molecular weight of 320.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorophenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 164665794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).