benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol

C20H18N2O3S2 — CID 158833344

IUPACbenzenesulfonic acid;1-diazo-2,2-diphenylethanethiol
SMILESO=S(=O)(O)c1ccccc1.[N-]=[N+]=C(S)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12N2S.C6H6O3S/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;7-10(8,9)6-4-2-1-3-5-6/h1-10,13,17H;1-5H,(H,7,8,9)
InChIKeyIXIAMWKWKDMZOQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.31
Rot. Bonds4

About benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol

benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol (PubChem CID 158833344) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol.

Molecular Properties

Compound Namebenzenesulfonic acid;1-diazo-2,2-diphenylethanethiol
PubChem CID158833344
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Namebenzenesulfonic acid;1-diazo-2,2-diphenylethanethiol
SMILESO=S(=O)(O)c1ccccc1.[N-]=[N+]=C(S)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12N2S.C6H6O3S/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;7-10(8,9)6-4-2-1-3-5-6/h1-10,13,17H;1-5H,(H,7,8,9)
InChIKeyIXIAMWKWKDMZOQ-UHFFFAOYSA-N
XLogP4.31
TPSA90.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol?
The IUPAC name of benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol (CID 158833344) is benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol.
What is the SMILES notation for benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol?
The canonical SMILES for benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol is O=S(=O)(O)c1ccccc1.[N-]=[N+]=C(S)C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol?
The InChIKey is IXIAMWKWKDMZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S.C6H6O3S/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;7-10(8,9)6-4-2-1-3-5-6/h1-10,13,17H;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol?
benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol has a molecular weight of 398.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;1-diazo-2,2-diphenylethanethiol is sourced from PubChem (CID 158833344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).