5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate

C19H18ClF3NO6S2- — CID 59191196

IUPAC5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate
SMILESCc1c(S(=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C19H19ClF3NO6S2/c1-9-14(31(27)28)8-11(18(2,3)4)16(25)15(9)17(26)24-13-6-5-10(7-12(13)20)32(29,30)19(21,22)23/h5-8,25H,1-4H3,(H,24,26)(H,27,28)/p-1
InChIKeySHOCQALANRGLFL-UHFFFAOYSA-M
MW512.94 g/mol
LogP4.44
Rot. Bonds4

About 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate

5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate (PubChem CID 59191196) has the molecular formula C19H18ClF3NO6S2- and a molecular weight of 512.94 g/mol. Its IUPAC name is 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate.

Molecular Properties

Compound Name5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate
PubChem CID59191196
Molecular FormulaC19H18ClF3NO6S2-
Molecular Weight512.94 g/mol
Exact Mass512.02
IUPAC Name5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate
SMILESCc1c(S(=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C19H19ClF3NO6S2/c1-9-14(31(27)28)8-11(18(2,3)4)16(25)15(9)17(26)24-13-6-5-10(7-12(13)20)32(29,30)19(21,22)23/h5-8,25H,1-4H3,(H,24,26)(H,27,28)/p-1
InChIKeySHOCQALANRGLFL-UHFFFAOYSA-M
XLogP4.44
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-benzylsulfinyl-3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methylbenzamide
CID 57432688
3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 57432667
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-(dimethylsulfamoyl)-2-hydroxy-6-methylbenzamide
CID 11962803
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 11962318
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-6-methyl-5-propylsulfanylbenzamide
CID 57432686
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide
CID 11962550
3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide
CID 57432654
5-chloro-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-3-methyl-6-propan-2-ylbenzamide
CID 57432703
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 162581890
3-tert-butyl-5-chloro-N-(2-chloro-4-methylphenyl)-2-hydroxy-6-methylbenzamide
CID 118641906
N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-1-hydroxy-3-methylnaphthalene-2-carboxamide
CID 11962758
3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11962763

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate?
The IUPAC name of 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate (CID 59191196) is 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate.
What is the SMILES notation for 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate?
The canonical SMILES for 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate is Cc1c(S(=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate?
The InChIKey is SHOCQALANRGLFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19ClF3NO6S2/c1-9-14(31(27)28)8-11(18(2,3)4)16(25)15(9)17(26)24-13-6-5-10(7-12(13)20)32(29,30)19(21,22)23/h5-8,25H,1-4H3,(H,24,26)(H,27,28)/p-1.
What are the key properties of 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate?
5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate has a molecular weight of 512.94 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate is sourced from PubChem (CID 59191196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).