1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine

C20H23F3N2O6S2 — CID 159103055

IUPAC1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine
SMILESCCCS(=O)(=O)O.CS(=O)(=O)c1ccc(C(=NO)C(F)(F)F)cc1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C9H8F3NO3S.C8H7N.C3H8O3S/c1-17(15,16)7-4-2-6(3-5-7)8(13-14)9(10,11)12;1-2-4-8-7(3-1)5-6-9-8;1-2-3-7(4,5)6/h2-5,14H,1H3;1-6,9H;2-3H2,1H3,(H,4,5,6)
InChIKeyKDNHJNLMLLZNPM-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.28
Rot. Bonds4

About 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine

1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine (PubChem CID 159103055) has the molecular formula C20H23F3N2O6S2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine
PubChem CID159103055
Molecular FormulaC20H23F3N2O6S2
Molecular Weight508.54 g/mol
Exact Mass508.09
IUPAC Name1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine
SMILESCCCS(=O)(=O)O.CS(=O)(=O)c1ccc(C(=NO)C(F)(F)F)cc1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C9H8F3NO3S.C8H7N.C3H8O3S/c1-17(15,16)7-4-2-6(3-5-7)8(13-14)9(10,11)12;1-2-4-8-7(3-1)5-6-9-8;1-2-3-7(4,5)6/h2-5,14H,1H3;1-6,9H;2-3H2,1H3,(H,4,5,6)
InChIKeyKDNHJNLMLLZNPM-UHFFFAOYSA-N
XLogP4.28
TPSA136.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine?
The IUPAC name of 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine (CID 159103055) is 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine.
What is the SMILES notation for 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine?
The canonical SMILES for 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine is CCCS(=O)(=O)O.CS(=O)(=O)c1ccc(C(=NO)C(F)(F)F)cc1.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine?
The InChIKey is KDNHJNLMLLZNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S.C8H7N.C3H8O3S/c1-17(15,16)7-4-2-6(3-5-7)8(13-14)9(10,11)12;1-2-4-8-7(3-1)5-6-9-8;1-2-3-7(4,5)6/h2-5,14H,1H3;1-6,9H;2-3H2,1H3,(H,4,5,6).
What are the key properties of 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine?
1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine has a molecular weight of 508.54 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 159103055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).