[3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate

C16H8ClF6NO5S — CID 55682181

IUPAC[3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESO=C1COc2cc(S(=O)(=O)Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)cc2N1
InChIInChI=1S/C16H8ClF6NO5S/c17-10-4-11-12(28-6-14(25)24-11)5-13(10)30(26,27)29-9-2-7(15(18,19)20)1-8(3-9)16(21,22)23/h1-5H,6H2,(H,24,25)
InChIKeyRMNKJUIAUIVVOP-UHFFFAOYSA-N
MW475.75 g/mol
LogP4.48
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate

[3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate (PubChem CID 55682181) has the molecular formula C16H8ClF6NO5S and a molecular weight of 475.75 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
PubChem CID55682181
Molecular FormulaC16H8ClF6NO5S
Molecular Weight475.75 g/mol
Exact Mass474.97
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESO=C1COc2cc(S(=O)(=O)Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)cc2N1
InChIInChI=1S/C16H8ClF6NO5S/c17-10-4-11-12(28-6-14(25)24-11)5-13(10)30(26,27)29-9-2-7(15(18,19)20)1-8(3-9)16(21,22)23/h1-5H,6H2,(H,24,25)
InChIKeyRMNKJUIAUIVVOP-UHFFFAOYSA-N
XLogP4.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.75
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682260
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55681704
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682437
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548322
6-chloro-N-cyclopentyl-N-ethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 87032725
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
6-chloro-N-methyl-N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46359829
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 86937171

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate (CID 55682181) is [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate is O=C1COc2cc(S(=O)(=O)Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Cl)cc2N1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The InChIKey is RMNKJUIAUIVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF6NO5S/c17-10-4-11-12(28-6-14(25)24-11)5-13(10)30(26,27)29-9-2-7(15(18,19)20)1-8(3-9)16(21,22)23/h1-5H,6H2,(H,24,25).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
[3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate has a molecular weight of 475.75 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate is sourced from PubChem (CID 55682181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).