(4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane

C14H11ClN2O3S3 — CID 87688163

IUPAC(4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClN2O3S3/c1-10-2-6-12(7-3-10)22(18,19)14(17-16)23(20,21)13-8-4-11(15)5-9-13/h2-9H,1H3
InChIKeyORABEFKEYRGIBG-UHFFFAOYSA-N
MW386.91 g/mol
LogP2.81
Rot. Bonds2

About (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane

(4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane (PubChem CID 87688163) has the molecular formula C14H11ClN2O3S3 and a molecular weight of 386.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Name(4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane
PubChem CID87688163
Molecular FormulaC14H11ClN2O3S3
Molecular Weight386.91 g/mol
Exact Mass385.96
IUPAC Name(4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClN2O3S3/c1-10-2-6-12(7-3-10)22(18,19)14(17-16)23(20,21)13-8-4-11(15)5-9-13/h2-9H,1H3
InChIKeyORABEFKEYRGIBG-UHFFFAOYSA-N
XLogP2.81
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane (CID 87688163) is (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane is Cc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=S)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is ORABEFKEYRGIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S3/c1-10-2-6-12(7-3-10)22(18,19)14(17-16)23(20,21)13-8-4-11(15)5-9-13/h2-9H,1H3.
What are the key properties of (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane?
(4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 386.91 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[diazo-(4-methylphenyl)sulfonylmethyl]-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 87688163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).