(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate

C12H8F3NO6S — CID 21018123

IUPAC(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1cc2c([N+](=O)[O-])cccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H8F3NO6S/c1-21-10-6-8-7(3-2-4-9(8)16(17)18)5-11(10)22-23(19,20)12(13,14)15/h2-6H,1H3
InChIKeyIPRWLCPITNMARZ-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.98
Rot. Bonds4

About (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate

(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 21018123) has the molecular formula C12H8F3NO6S and a molecular weight of 351.26 g/mol. Its IUPAC name is (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID21018123
Molecular FormulaC12H8F3NO6S
Molecular Weight351.26 g/mol
Exact Mass351.00
IUPAC Name(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1cc2c([N+](=O)[O-])cccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H8F3NO6S/c1-21-10-6-8-7(3-2-4-9(8)16(17)18)5-11(10)22-23(19,20)12(13,14)15/h2-6H,1H3
InChIKeyIPRWLCPITNMARZ-UHFFFAOYSA-N
XLogP2.98
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
CID 122200849
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 50942709
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
CID 122361170
1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene
CID 99770396
2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride
CID 88827921

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate (CID 21018123) is (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate is COc1cc2c([N+](=O)[O-])cccc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is IPRWLCPITNMARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO6S/c1-21-10-6-8-7(3-2-4-9(8)16(17)18)5-11(10)22-23(19,20)12(13,14)15/h2-6H,1H3.
What are the key properties of (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate?
(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 351.26 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 21018123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).