3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride

C15H8Cl2N2O6S2 — CID 20534256

IUPAC3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride
SMILESO=C=Nc1ccc(S(=O)(=O)Cl)cc1Cc1cc(S(=O)(=O)Cl)ccc1N=C=O
InChIInChI=1S/C15H8Cl2N2O6S2/c16-26(22,23)12-1-3-14(18-8-20)10(6-12)5-11-7-13(27(17,24)25)2-4-15(11)19-9-21/h1-4,6-7H,5H2
InChIKeyOLJBFDBVYOLKKY-UHFFFAOYSA-N
MW447.28 g/mol
LogP3.07
Rot. Bonds6

About 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride

3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride (PubChem CID 20534256) has the molecular formula C15H8Cl2N2O6S2 and a molecular weight of 447.28 g/mol. Its IUPAC name is 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride
PubChem CID20534256
Molecular FormulaC15H8Cl2N2O6S2
Molecular Weight447.28 g/mol
Exact Mass445.92
IUPAC Name3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride
SMILESO=C=Nc1ccc(S(=O)(=O)Cl)cc1Cc1cc(S(=O)(=O)Cl)ccc1N=C=O
InChIInChI=1S/C15H8Cl2N2O6S2/c16-26(22,23)12-1-3-14(18-8-20)10(6-12)5-11-7-13(27(17,24)25)2-4-15(11)19-9-21/h1-4,6-7H,5H2
InChIKeyOLJBFDBVYOLKKY-UHFFFAOYSA-N
XLogP3.07
TPSA127.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride?
The IUPAC name of 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride (CID 20534256) is 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride.
What is the SMILES notation for 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride?
The canonical SMILES for 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride is O=C=Nc1ccc(S(=O)(=O)Cl)cc1Cc1cc(S(=O)(=O)Cl)ccc1N=C=O.
What is the InChIKey of 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride?
The InChIKey is OLJBFDBVYOLKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N2O6S2/c16-26(22,23)12-1-3-14(18-8-20)10(6-12)5-11-7-13(27(17,24)25)2-4-15(11)19-9-21/h1-4,6-7H,5H2.
What are the key properties of 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride?
3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride has a molecular weight of 447.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorosulfonyl-2-isocyanatophenyl)methyl]-4-isocyanatobenzenesulfonyl chloride is sourced from PubChem (CID 20534256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).