sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide

C76H73ClIN10NaO12S3 — CID 159989767

IUPACsodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide
SMILESC1=Cc2ncccc2C1.C1CCOC1.CCI.CCn1c(C=O)cc2ncccc21.CCn1c(C=O)cc2ncccc21.O=CC1=Cc2ncccc2C1.O=Cc1cc2ncccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ncccc21.[Na+].[OH-]
InChIInChI=1S/C14H10N2O3S.C13H10N2O2S.2C10H10N2O.C9H7NO.C8H7N.C6H5ClO2S.C4H8O.C2H5I.Na.H2O/c17-10-11-9-13-14(7-4-8-15-13)16(11)20(18,19)12-5-2-1-3-6-12;16-18(17,11-5-2-1-3-6-11)15-10-8-12-13(15)7-4-9-14-12;2*1-2-12-8(7-13)6-9-10(12)4-3-5-11-9;11-6-7-4-8-2-1-3-10-9(8)5-7;1-3-7-4-2-6-9-8(7)5-1;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;1-2-3;;/h1-10H;1-10H;2*3-7H,2H2,1H3;1-3,5-6H,4H2;1-2,4-6H,3H2;1-5H;1-4H2;2H2,1H3;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyOGUMAULAEZEWDR-UHFFFAOYSA-M
MW1600.03 g/mol
LogP11.65
Rot. Bonds11

About sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide

sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide (PubChem CID 159989767) has the molecular formula C76H73ClIN10NaO12S3 and a molecular weight of 1600.03 g/mol. Its IUPAC name is sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide.

Molecular Properties

Compound Namesodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide
PubChem CID159989767
Molecular FormulaC76H73ClIN10NaO12S3
Molecular Weight1600.03 g/mol
Exact Mass1598.32
IUPAC Namesodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide
SMILESC1=Cc2ncccc2C1.C1CCOC1.CCI.CCn1c(C=O)cc2ncccc21.CCn1c(C=O)cc2ncccc21.O=CC1=Cc2ncccc2C1.O=Cc1cc2ncccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ncccc21.[Na+].[OH-]
InChIInChI=1S/C14H10N2O3S.C13H10N2O2S.2C10H10N2O.C9H7NO.C8H7N.C6H5ClO2S.C4H8O.C2H5I.Na.H2O/c17-10-11-9-13-14(7-4-8-15-13)16(11)20(18,19)12-5-2-1-3-6-12;16-18(17,11-5-2-1-3-6-11)15-10-8-12-13(15)7-4-9-14-12;2*1-2-12-8(7-13)6-9-10(12)4-3-5-11-9;11-6-7-4-8-2-1-3-10-9(8)5-7;1-3-7-4-2-6-9-8(7)5-1;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;1-2-3;;/h1-10H;1-10H;2*3-7H,2H2,1H3;1-3,5-6H,4H2;1-2,4-6H,3H2;1-5H;1-4H2;2H2,1H3;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyOGUMAULAEZEWDR-UHFFFAOYSA-M
XLogP11.65
TPSA306.99 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.03
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide with MolForge

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Related Compounds

potassium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbaldehyde;7H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[2,3-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide
CID 158186012

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide?
The IUPAC name of sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide (CID 159989767) is sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide.
What is the SMILES notation for sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide?
The canonical SMILES for sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide is C1=Cc2ncccc2C1.C1CCOC1.CCI.CCn1c(C=O)cc2ncccc21.CCn1c(C=O)cc2ncccc21.O=CC1=Cc2ncccc2C1.O=Cc1cc2ncccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ncccc21.[Na+].[OH-].
What is the InChIKey of sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide?
The InChIKey is OGUMAULAEZEWDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10N2O3S.C13H10N2O2S.2C10H10N2O.C9H7NO.C8H7N.C6H5ClO2S.C4H8O.C2H5I.Na.H2O/c17-10-11-9-13-14(7-4-8-15-13)16(11)20(18,19)12-5-2-1-3-6-12;16-18(17,11-5-2-1-3-6-11)15-10-8-12-13(15)7-4-9-14-12;2*1-2-12-8(7-13)6-9-10(12)4-3-5-11-9;11-6-7-4-8-2-1-3-10-9(8)5-7;1-3-7-4-2-6-9-8(7)5-1;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;1-2-3;;/h1-10H;1-10H;2*3-7H,2H2,1H3;1-3,5-6H,4H2;1-2,4-6H,3H2;1-5H;1-4H2;2H2,1H3;;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide?
sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide has a molecular weight of 1600.03 g/mol, XLogP of 11.65, 11 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine;1-(benzenesulfonyl)pyrrolo[3,2-b]pyridine-2-carbaldehyde;5H-cyclopenta[b]pyridine;5H-cyclopenta[b]pyridine-6-carbaldehyde;bis(1-ethylpyrrolo[3,2-b]pyridine-2-carbaldehyde);iodoethane;oxolane;hydroxide is sourced from PubChem (CID 159989767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).