6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one

C24H19ClFNO6S — CID 44564466

IUPAC6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3cccc(F)c3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O
InChIInChI=1S/C24H19ClFNO6S/c1-24(2)22(28)21(27-23(29)17-8-6-13(25)10-20(17)33-27)18-12-16(7-9-19(18)32-24)34(30,31)15-5-3-4-14(26)11-15/h3-12,21-22,28H,1-2H3/t21-,22+/m1/s1
InChIKeyLHSSZOZFYAFNRR-YADHBBJMSA-N
MW503.94 g/mol
LogP4.34
Rot. Bonds3

About 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one

6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one (PubChem CID 44564466) has the molecular formula C24H19ClFNO6S and a molecular weight of 503.94 g/mol. Its IUPAC name is 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one
PubChem CID44564466
Molecular FormulaC24H19ClFNO6S
Molecular Weight503.94 g/mol
Exact Mass503.06
IUPAC Name6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3cccc(F)c3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O
InChIInChI=1S/C24H19ClFNO6S/c1-24(2)22(28)21(27-23(29)17-8-6-13(25)10-20(17)33-27)18-12-16(7-9-19(18)32-24)34(30,31)15-5-3-4-14(26)11-15/h3-12,21-22,28H,1-2H3/t21-,22+/m1/s1
InChIKeyLHSSZOZFYAFNRR-YADHBBJMSA-N
XLogP4.34
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one?
The IUPAC name of 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one (CID 44564466) is 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one.
What is the SMILES notation for 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one?
The canonical SMILES for 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one is CC1(C)Oc2ccc(S(=O)(=O)c3cccc(F)c3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O.
What is the InChIKey of 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one?
The InChIKey is LHSSZOZFYAFNRR-YADHBBJMSA-N. The full InChI is InChI=1S/C24H19ClFNO6S/c1-24(2)22(28)21(27-23(29)17-8-6-13(25)10-20(17)33-27)18-12-16(7-9-19(18)32-24)34(30,31)15-5-3-4-14(26)11-15/h3-12,21-22,28H,1-2H3/t21-,22+/m1/s1.
What are the key properties of 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one?
6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one has a molecular weight of 503.94 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3S,4R)-6-(3-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 44564466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).