(3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one

C17H15FO4S — CID 164665796

IUPAC(3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2COc3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C17H15FO4S/c1-11-2-5-14(6-3-11)23(20,21)10-12-9-22-16-7-4-13(18)8-15(16)17(12)19/h2-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyNGVBZVWQCYMFIX-GFCCVEGCSA-N
MW334.37 g/mol
LogP2.80
Rot. Bonds3

About (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one

(3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one (PubChem CID 164665796) has the molecular formula C17H15FO4S and a molecular weight of 334.37 g/mol. Its IUPAC name is (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one
PubChem CID164665796
Molecular FormulaC17H15FO4S
Molecular Weight334.37 g/mol
Exact Mass334.07
IUPAC Name(3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2COc3ccc(F)cc3C2=O)cc1
InChIInChI=1S/C17H15FO4S/c1-11-2-5-14(6-3-11)23(20,21)10-12-9-22-16-7-4-13(18)8-15(16)17(12)19/h2-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyNGVBZVWQCYMFIX-GFCCVEGCSA-N
XLogP2.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 6449192
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CID 6449208
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CID 1300495
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CID 3135157
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CID 22588248
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Frequently Asked Questions

What is the IUPAC name of (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one (CID 164665796) is (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one is Cc1ccc(S(=O)(=O)C[C@H]2COc3ccc(F)cc3C2=O)cc1.
What is the InChIKey of (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one?
The InChIKey is NGVBZVWQCYMFIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15FO4S/c1-11-2-5-14(6-3-11)23(20,21)10-12-9-22-16-7-4-13(18)8-15(16)17(12)19/h2-8,12H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one?
(3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one has a molecular weight of 334.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 164665796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).