[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate

C16H17F3O5S — CID 100674586

IUPAC[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate
SMILESCCC[C@H](CC)S(=O)(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C16H17F3O5S/c1-3-5-11(4-2)25(21,22)24-10-6-7-12-13(16(17,18)19)9-15(20)23-14(12)8-10/h6-9,11H,3-5H2,1-2H3/t11-/m0/s1
InChIKeyNKMDATHRHZVTGT-NSHDSACASA-N
MW378.37 g/mol
LogP4.10
Rot. Bonds6

About [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate

[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate (PubChem CID 100674586) has the molecular formula C16H17F3O5S and a molecular weight of 378.37 g/mol. Its IUPAC name is [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate.

Molecular Properties

Compound Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate
PubChem CID100674586
Molecular FormulaC16H17F3O5S
Molecular Weight378.37 g/mol
Exact Mass378.07
IUPAC Name[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate
SMILESCCC[C@H](CC)S(=O)(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C16H17F3O5S/c1-3-5-11(4-2)25(21,22)24-10-6-7-12-13(16(17,18)19)9-15(20)23-14(12)8-10/h6-9,11H,3-5H2,1-2H3/t11-/m0/s1
InChIKeyNKMDATHRHZVTGT-NSHDSACASA-N
XLogP4.10
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate
CID 31390918
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3-fluorophenyl)methanesulfonate
CID 56514699
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-chloro-2-fluorobenzenesulfonate
CID 39620281
7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one
CID 78827286
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 2295438
2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-N-propan-2-ylacetamide
CID 29405533
(2S)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxypropanehydrazide
CID 2492080
N-(2-methylbutan-2-yl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 36555062
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
N,N-bis(2-methylpropyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 55321270
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418

Frequently Asked Questions

What is the IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate?
The IUPAC name of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate (CID 100674586) is [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate.
What is the SMILES notation for [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate?
The canonical SMILES for [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate is CCC[C@H](CC)S(=O)(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate?
The InChIKey is NKMDATHRHZVTGT-NSHDSACASA-N. The full InChI is InChI=1S/C16H17F3O5S/c1-3-5-11(4-2)25(21,22)24-10-6-7-12-13(16(17,18)19)9-15(20)23-14(12)8-10/h6-9,11H,3-5H2,1-2H3/t11-/m0/s1.
What are the key properties of [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate?
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate has a molecular weight of 378.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-(trifluoromethyl)chromen-7-yl] (3S)-hexane-3-sulfonate is sourced from PubChem (CID 100674586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).