(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate

C10H8F3NO5S — CID 21472403

IUPAC(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
SMILESC=CCc1cc([N+](=O)[O-])ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO5S/c1-2-3-7-6-8(14(15)16)4-5-9(7)19-20(17,18)10(11,12)13/h2,4-6H,1,3H2
InChIKeyCCDYYECPZRMEPA-UHFFFAOYSA-N
MW311.24 g/mol
LogP2.55
Rot. Bonds5

About (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate

(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate (PubChem CID 21472403) has the molecular formula C10H8F3NO5S and a molecular weight of 311.24 g/mol. Its IUPAC name is (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
PubChem CID21472403
Molecular FormulaC10H8F3NO5S
Molecular Weight311.24 g/mol
Exact Mass311.01
IUPAC Name(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate
SMILESC=CCc1cc([N+](=O)[O-])ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO5S/c1-2-3-7-6-8(14(15)16)4-5-9(7)19-20(17,18)10(11,12)13/h2,4-6H,1,3H2
InChIKeyCCDYYECPZRMEPA-UHFFFAOYSA-N
XLogP2.55
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
(4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate
CID 90460096
[3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)phenyl] propanoate
CID 174355923
[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
CID 139683412
methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 145016387
[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
CID 150616068
N-cyclopropyl-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578073
(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
CID 10924535
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate (CID 21472403) is (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate is C=CCc1cc([N+](=O)[O-])ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate?
The InChIKey is CCDYYECPZRMEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5S/c1-2-3-7-6-8(14(15)16)4-5-9(7)19-20(17,18)10(11,12)13/h2,4-6H,1,3H2.
What are the key properties of (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate?
(4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate has a molecular weight of 311.24 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2-prop-2-enylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 21472403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).