3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride

C14H10ClNO3S — CID 57367186

IUPAC3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride
SMILESO=C1NCc2cc(-c3ccccc3)c(S(=O)(=O)Cl)cc21
InChIInChI=1S/C14H10ClNO3S/c15-20(18,19)13-7-12-10(8-16-14(12)17)6-11(13)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
InChIKeyYRJQSBJDTDTEMO-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.52
Rot. Bonds2

About 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride

3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride (PubChem CID 57367186) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride
PubChem CID57367186
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride
SMILESO=C1NCc2cc(-c3ccccc3)c(S(=O)(=O)Cl)cc21
InChIInChI=1S/C14H10ClNO3S/c15-20(18,19)13-7-12-10(8-16-14(12)17)6-11(13)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
InChIKeyYRJQSBJDTDTEMO-UHFFFAOYSA-N
XLogP2.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride?
The IUPAC name of 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride (CID 57367186) is 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride.
What is the SMILES notation for 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride?
The canonical SMILES for 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride is O=C1NCc2cc(-c3ccccc3)c(S(=O)(=O)Cl)cc21.
What is the InChIKey of 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride?
The InChIKey is YRJQSBJDTDTEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c15-20(18,19)13-7-12-10(8-16-14(12)17)6-11(13)9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17).
What are the key properties of 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride?
3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride has a molecular weight of 307.76 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-phenyl-1,2-dihydroisoindole-5-sulfonyl chloride is sourced from PubChem (CID 57367186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).