(3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene

C19H20F2O3S2 — CID 70316148

IUPAC(3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene
SMILESCCCS[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20F2O3S2/c1-3-10-25-16-11-24-18-15(21)9-8-14(20)17(18)19(16)26(22,23)13-6-4-12(2)5-7-13/h4-9,16,19H,3,10-11H2,1-2H3/t16-,19+/m1/s1
InChIKeyDJXSJVFJEKNUQR-APWZRJJASA-N
MW398.50 g/mol
LogP4.69
Rot. Bonds5

About (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene

(3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene (PubChem CID 70316148) has the molecular formula C19H20F2O3S2 and a molecular weight of 398.50 g/mol. Its IUPAC name is (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene
PubChem CID70316148
Molecular FormulaC19H20F2O3S2
Molecular Weight398.50 g/mol
Exact Mass398.08
IUPAC Name(3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene
SMILESCCCS[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20F2O3S2/c1-3-10-25-16-11-24-18-15(21)9-8-14(20)17(18)19(16)26(22,23)13-6-4-12(2)5-7-13/h4-9,16,19H,3,10-11H2,1-2H3/t16-,19+/m1/s1
InChIKeyDJXSJVFJEKNUQR-APWZRJJASA-N
XLogP4.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene?
The IUPAC name of (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene (CID 70316148) is (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene?
The canonical SMILES for (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene is CCCS[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene?
The InChIKey is DJXSJVFJEKNUQR-APWZRJJASA-N. The full InChI is InChI=1S/C19H20F2O3S2/c1-3-10-25-16-11-24-18-15(21)9-8-14(20)17(18)19(16)26(22,23)13-6-4-12(2)5-7-13/h4-9,16,19H,3,10-11H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene?
(3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene has a molecular weight of 398.50 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 70316148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).