[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane

C15H14BrNO3S2 — CID 122376732

IUPAC[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane
SMILESCS(=O)(=N/C=C(\Br)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H14BrNO3S2/c1-21(18,13-8-4-2-5-9-13)17-12-15(16)22(19,20)14-10-6-3-7-11-14/h2-12H,1H3/b15-12+
InChIKeyYMTYDHIQUCPQOR-NTCAYCPXSA-N
MW400.32 g/mol
LogP3.81
Rot. Bonds4

About [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane

[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane (PubChem CID 122376732) has the molecular formula C15H14BrNO3S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane
PubChem CID122376732
Molecular FormulaC15H14BrNO3S2
Molecular Weight400.32 g/mol
Exact Mass398.96
IUPAC Name[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane
SMILESCS(=O)(=N/C=C(\Br)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H14BrNO3S2/c1-21(18,13-8-4-2-5-9-13)17-12-15(16)22(19,20)14-10-6-3-7-11-14/h2-12H,1H3/b15-12+
InChIKeyYMTYDHIQUCPQOR-NTCAYCPXSA-N
XLogP3.81
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane?
The IUPAC name of [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane (CID 122376732) is [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane?
The canonical SMILES for [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane is CS(=O)(=N/C=C(\Br)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane?
The InChIKey is YMTYDHIQUCPQOR-NTCAYCPXSA-N. The full InChI is InChI=1S/C15H14BrNO3S2/c1-21(18,13-8-4-2-5-9-13)17-12-15(16)22(19,20)14-10-6-3-7-11-14/h2-12H,1H3/b15-12+.
What are the key properties of [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane?
[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane has a molecular weight of 400.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(benzenesulfonyl)-2-bromoethenyl]imino-methyl-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 122376732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).