4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid

C15H11Cl2NO7S2 — CID 159849106

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)Cl)cc1.O=S(=O)(O)Cl
InChIInChI=1S/C15H10ClNO4S.ClHO3S/c16-22(20,21)11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19;1-5(2,3)4/h1-8H,9H2;(H,2,3,4)
InChIKeyNPRTYVZPQBMYAS-UHFFFAOYSA-N
MW452.29 g/mol
LogP2.44
Rot. Bonds3

About 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid

4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid (PubChem CID 159849106) has the molecular formula C15H11Cl2NO7S2 and a molecular weight of 452.29 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
PubChem CID159849106
Molecular FormulaC15H11Cl2NO7S2
Molecular Weight452.29 g/mol
Exact Mass450.94
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)Cl)cc1.O=S(=O)(O)Cl
InChIInChI=1S/C15H10ClNO4S.ClHO3S/c16-22(20,21)11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19;1-5(2,3)4/h1-8H,9H2;(H,2,3,4)
InChIKeyNPRTYVZPQBMYAS-UHFFFAOYSA-N
XLogP2.44
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
N-(3-chlorophenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 17016382
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
CID 71602540
2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one
CID 166444706
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
CID 177481598
2-[[4-[8-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyloctylsulfinyl]phenyl]methyl]isoindole-1,3-dione
CID 70314338
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 108781141

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid (CID 159849106) is 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid is O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)Cl)cc1.O=S(=O)(O)Cl.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid?
The InChIKey is NPRTYVZPQBMYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO4S.ClHO3S/c16-22(20,21)11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19;1-5(2,3)4/h1-8H,9H2;(H,2,3,4).
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid?
4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid has a molecular weight of 452.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid is sourced from PubChem (CID 159849106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).