[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate

C24H26Cl2F2N2O7S2-2 — CID 158385321

IUPAC[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
SMILESCC1=N[C@H](CF)[C@@H](c2ccc(CS(=O)[O-])cc2)O1.O=C(N[C@H](CF)[C@H](O)c1ccc(CS(=O)[O-])cc1)C(Cl)Cl
InChIInChI=1S/C12H14Cl2FNO4S.C12H14FNO3S/c13-11(14)12(18)16-9(5-15)10(17)8-3-1-7(2-4-8)6-21(19)20;1-8-14-11(6-13)12(17-8)10-4-2-9(3-5-10)7-18(15)16/h1-4,9-11,17H,5-6H2,(H,16,18)(H,19,20);2-5,11-12H,6-7H2,1H3,(H,15,16)/p-2/t9-,10-;11-,12-/m11/s1
InChIKeyNIICJMHCEFQOJO-UKYBIIJYSA-L
MW627.52 g/mol
LogP3.25
Rot. Bonds11

About [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate

[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate (PubChem CID 158385321) has the molecular formula C24H26Cl2F2N2O7S2-2 and a molecular weight of 627.52 g/mol. Its IUPAC name is [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
PubChem CID158385321
Molecular FormulaC24H26Cl2F2N2O7S2-2
Molecular Weight627.52 g/mol
Exact Mass626.05
IUPAC Name[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
SMILESCC1=N[C@H](CF)[C@@H](c2ccc(CS(=O)[O-])cc2)O1.O=C(N[C@H](CF)[C@H](O)c1ccc(CS(=O)[O-])cc1)C(Cl)Cl
InChIInChI=1S/C12H14Cl2FNO4S.C12H14FNO3S/c13-11(14)12(18)16-9(5-15)10(17)8-3-1-7(2-4-8)6-21(19)20;1-8-14-11(6-13)12(17-8)10-4-2-9(3-5-10)7-18(15)16/h1-4,9-11,17H,5-6H2,(H,16,18)(H,19,20);2-5,11-12H,6-7H2,1H3,(H,15,16)/p-2/t9-,10-;11-,12-/m11/s1
InChIKeyNIICJMHCEFQOJO-UKYBIIJYSA-L
XLogP3.25
TPSA151.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate (CID 158385321) is [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate is CC1=N[C@H](CF)[C@@H](c2ccc(CS(=O)[O-])cc2)O1.O=C(N[C@H](CF)[C@H](O)c1ccc(CS(=O)[O-])cc1)C(Cl)Cl.
What is the InChIKey of [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
The InChIKey is NIICJMHCEFQOJO-UKYBIIJYSA-L. The full InChI is InChI=1S/C12H14Cl2FNO4S.C12H14FNO3S/c13-11(14)12(18)16-9(5-15)10(17)8-3-1-7(2-4-8)6-21(19)20;1-8-14-11(6-13)12(17-8)10-4-2-9(3-5-10)7-18(15)16/h1-4,9-11,17H,5-6H2,(H,16,18)(H,19,20);2-5,11-12H,6-7H2,1H3,(H,15,16)/p-2/t9-,10-;11-,12-/m11/s1.
What are the key properties of [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate has a molecular weight of 627.52 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]methanesulfinate;[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate is sourced from PubChem (CID 158385321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).