CID 131863452

C8H5ClN2NaO3S — CID 131863452

IUPAC—
SMILESN#CC(=NO)S(=O)(=O)c1ccc(Cl)cc1.[Na]
InChIInChI=1S/C8H5ClN2O3S.Na/c9-6-1-3-7(4-2-6)15(13,14)8(5-10)11-12;/h1-4,12H;
InChIKeyNQNSSFSVTNILCU-UHFFFAOYSA-N
MW267.65 g/mol
LogP1.04
Rot. Bonds1

About CID 131863452

CID 131863452 (PubChem CID 131863452) has the molecular formula C8H5ClN2NaO3S and a molecular weight of 267.65 g/mol.

Molecular Properties

Compound NameCID 131863452
PubChem CID131863452
Molecular FormulaC8H5ClN2NaO3S
Molecular Weight267.65 g/mol
Exact Mass266.96
IUPAC Name—
SMILESN#CC(=NO)S(=O)(=O)c1ccc(Cl)cc1.[Na]
InChIInChI=1S/C8H5ClN2O3S.Na/c9-6-1-3-7(4-2-6)15(13,14)8(5-10)11-12;/h1-4,12H;
InChIKeyNQNSSFSVTNILCU-UHFFFAOYSA-N
XLogP1.04
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.65
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide
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(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
CID 15414713
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile
CID 7711333
(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 1186539
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
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Frequently Asked Questions

What is the IUPAC name of CID 131863452?
The IUPAC name of CID 131863452 (CID 131863452) is not available.
What is the SMILES notation for CID 131863452?
The canonical SMILES for CID 131863452 is N#CC(=NO)S(=O)(=O)c1ccc(Cl)cc1.[Na].
What is the InChIKey of CID 131863452?
The InChIKey is NQNSSFSVTNILCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3S.Na/c9-6-1-3-7(4-2-6)15(13,14)8(5-10)11-12;/h1-4,12H;.
What are the key properties of CID 131863452?
CID 131863452 has a molecular weight of 267.65 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131863452 is sourced from PubChem (CID 131863452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).