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

C22H19ClF2O5S — CID 118478855

IUPAC3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one
SMILESC=CCC1(C2COc3c(F)ccc(F)c3C2S(=O)(=O)c2ccc(Cl)cc2)CCOC1=O
InChIInChI=1S/C22H19ClF2O5S/c1-2-9-22(10-11-29-21(22)26)15-12-30-19-17(25)8-7-16(24)18(19)20(15)31(27,28)14-5-3-13(23)4-6-14/h2-8,15,20H,1,9-12H2
InChIKeyVYRFBWUCXDSCHO-UHFFFAOYSA-N
MW468.91 g/mol
LogP4.65
Rot. Bonds5

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

3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one (PubChem CID 118478855) has the molecular formula C22H19ClF2O5S and a molecular weight of 468.91 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one
PubChem CID118478855
Molecular FormulaC22H19ClF2O5S
Molecular Weight468.91 g/mol
Exact Mass468.06
IUPAC Name3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one
SMILESC=CCC1(C2COc3c(F)ccc(F)c3C2S(=O)(=O)c2ccc(Cl)cc2)CCOC1=O
InChIInChI=1S/C22H19ClF2O5S/c1-2-9-22(10-11-29-21(22)26)15-12-30-19-17(25)8-7-16(24)18(19)20(15)31(27,28)14-5-3-13(23)4-6-14/h2-8,15,20H,1,9-12H2
InChIKeyVYRFBWUCXDSCHO-UHFFFAOYSA-N
XLogP4.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.65
H-Bond Donors ≤ 50
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 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one (CID 118478855) is 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one is C=CCC1(C2COc3c(F)ccc(F)c3C2S(=O)(=O)c2ccc(Cl)cc2)CCOC1=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one?
The InChIKey is VYRFBWUCXDSCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2O5S/c1-2-9-22(10-11-29-21(22)26)15-12-30-19-17(25)8-7-16(24)18(19)20(15)31(27,28)14-5-3-13(23)4-6-14/h2-8,15,20H,1,9-12H2.
What are the key properties of 3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one?
3-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-prop-2-enyloxolan-2-one has a molecular weight of 468.91 g/mol, XLogP of 4.65, 5 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-prop-2-enyloxolan-2-one is sourced from PubChem (CID 118478855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).