1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one

C26H23ClF2O5S — CID 58950270

IUPAC1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one
SMILESO=C(CCOCc1ccccc1)C[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClF2O5S/c27-19-6-8-21(9-7-19)35(31,32)26-18(16-34-25-23(29)11-10-22(28)24(25)26)14-20(30)12-13-33-15-17-4-2-1-3-5-17/h1-11,18,26H,12-16H2/t18-,26+/m1/s1
InChIKeyKGCJHKJSTPFTIU-DWXRJYCRSA-N
MW520.98 g/mol
LogP5.71
Rot. Bonds9

About 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one

1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one (PubChem CID 58950270) has the molecular formula C26H23ClF2O5S and a molecular weight of 520.98 g/mol. Its IUPAC name is 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one
PubChem CID58950270
Molecular FormulaC26H23ClF2O5S
Molecular Weight520.98 g/mol
Exact Mass520.09
IUPAC Name1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one
SMILESO=C(CCOCc1ccccc1)C[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClF2O5S/c27-19-6-8-21(9-7-19)35(31,32)26-18(16-34-25-23(29)11-10-22(28)24(25)26)14-20(30)12-13-33-15-17-4-2-1-3-5-17/h1-11,18,26H,12-16H2/t18-,26+/m1/s1
InChIKeyKGCJHKJSTPFTIU-DWXRJYCRSA-N
XLogP5.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one?
The IUPAC name of 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one (CID 58950270) is 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one.
What is the SMILES notation for 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one?
The canonical SMILES for 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one is O=C(CCOCc1ccccc1)C[C@@H]1COc2c(F)ccc(F)c2[C@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one?
The InChIKey is KGCJHKJSTPFTIU-DWXRJYCRSA-N. The full InChI is InChI=1S/C26H23ClF2O5S/c27-19-6-8-21(9-7-19)35(31,32)26-18(16-34-25-23(29)11-10-22(28)24(25)26)14-20(30)12-13-33-15-17-4-2-1-3-5-17/h1-11,18,26H,12-16H2/t18-,26+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one?
1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one has a molecular weight of 520.98 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-4-phenylmethoxybutan-2-one is sourced from PubChem (CID 58950270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).