[4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate

C16H19ClF3N3O6S2 — CID 131983126

IUPAC[4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate
SMILESCS(C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19ClF3N3O6S2/c1-30(2,3)7-6-28-10-22-15(13(9-21-22)23(24)25)12-8-11(17)4-5-14(12)29-31(26,27)16(18,19)20/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyCJOJXWIXBDOQQC-UHFFFAOYSA-N
MW505.92 g/mol
LogP4.01
Rot. Bonds9

About [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate

[4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate (PubChem CID 131983126) has the molecular formula C16H19ClF3N3O6S2 and a molecular weight of 505.92 g/mol. Its IUPAC name is [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate
PubChem CID131983126
Molecular FormulaC16H19ClF3N3O6S2
Molecular Weight505.92 g/mol
Exact Mass505.04
IUPAC Name[4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate
SMILESCS(C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19ClF3N3O6S2/c1-30(2,3)7-6-28-10-22-15(13(9-21-22)23(24)25)12-8-11(17)4-5-14(12)29-31(26,27)16(18,19)20/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyCJOJXWIXBDOQQC-UHFFFAOYSA-N
XLogP4.01
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.92
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate (CID 131983126) is [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate is CS(C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is CJOJXWIXBDOQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O6S2/c1-30(2,3)7-6-28-10-22-15(13(9-21-22)23(24)25)12-8-11(17)4-5-14(12)29-31(26,27)16(18,19)20/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate?
[4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 505.92 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[4-nitro-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-5-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 131983126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).