2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol

C21H20F4O5S — CID 58445361

IUPAC2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
SMILESC=CC[C@H](OCCO)[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C21H20F4O5S/c1-2-3-18(29-7-6-26)15-11-30-20-17(25)5-4-16(24)19(20)21(15)31(27,28)14-9-12(22)8-13(23)10-14/h2,4-5,8-10,15,18,21,26H,1,3,6-7,11H2/t15-,18-,21-/m0/s1
InChIKeyLJCWXHGTAQKBSR-XERREHJYSA-N
MW460.45 g/mol
LogP3.72
Rot. Bonds8

About 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol

2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol (PubChem CID 58445361) has the molecular formula C21H20F4O5S and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol.

Molecular Properties

Compound Name2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
PubChem CID58445361
Molecular FormulaC21H20F4O5S
Molecular Weight460.45 g/mol
Exact Mass460.10
IUPAC Name2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
SMILESC=CC[C@H](OCCO)[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C21H20F4O5S/c1-2-3-18(29-7-6-26)15-11-30-20-17(25)5-4-16(24)19(20)21(15)31(27,28)14-9-12(22)8-13(23)10-14/h2,4-5,8-10,15,18,21,26H,1,3,6-7,11H2/t15-,18-,21-/m0/s1
InChIKeyLJCWXHGTAQKBSR-XERREHJYSA-N
XLogP3.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol?
The IUPAC name of 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol (CID 58445361) is 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol.
What is the SMILES notation for 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol?
The canonical SMILES for 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol is C=CC[C@H](OCCO)[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol?
The InChIKey is LJCWXHGTAQKBSR-XERREHJYSA-N. The full InChI is InChI=1S/C21H20F4O5S/c1-2-3-18(29-7-6-26)15-11-30-20-17(25)5-4-16(24)19(20)21(15)31(27,28)14-9-12(22)8-13(23)10-14/h2,4-5,8-10,15,18,21,26H,1,3,6-7,11H2/t15-,18-,21-/m0/s1.
What are the key properties of 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol?
2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol has a molecular weight of 460.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3S,4S)-4-(3,5-difluorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol is sourced from PubChem (CID 58445361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).