3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one

C22H20ClF2IO5S — CID 118478853

IUPAC3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one
SMILESO=C1OCCC1(CCCI)C1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF2IO5S/c23-13-2-4-14(5-3-13)32(28,29)20-15(22(8-1-10-26)9-11-30-21(22)27)12-31-19-17(25)7-6-16(24)18(19)20/h2-7,15,20H,1,8-12H2
InChIKeyXHJRDIMAPOXRMW-UHFFFAOYSA-N
MW596.82 g/mol
LogP5.29
Rot. Bonds6

About 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one

3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one (PubChem CID 118478853) has the molecular formula C22H20ClF2IO5S and a molecular weight of 596.82 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one
PubChem CID118478853
Molecular FormulaC22H20ClF2IO5S
Molecular Weight596.82 g/mol
Exact Mass595.97
IUPAC Name3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one
SMILESO=C1OCCC1(CCCI)C1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF2IO5S/c23-13-2-4-14(5-3-13)32(28,29)20-15(22(8-1-10-26)9-11-30-21(22)27)12-31-19-17(25)7-6-16(24)18(19)20/h2-7,15,20H,1,8-12H2
InChIKeyXHJRDIMAPOXRMW-UHFFFAOYSA-N
XLogP5.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one (CID 118478853) is 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one is O=C1OCCC1(CCCI)C1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one?
The InChIKey is XHJRDIMAPOXRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2IO5S/c23-13-2-4-14(5-3-13)32(28,29)20-15(22(8-1-10-26)9-11-30-21(22)27)12-31-19-17(25)7-6-16(24)18(19)20/h2-7,15,20H,1,8-12H2.
What are the key properties of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one?
3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one has a molecular weight of 596.82 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-(3-iodopropyl)oxolan-2-one is sourced from PubChem (CID 118478853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).