2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid

C15H10N2O5S — CID 23452213

IUPAC2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid
SMILESO=C=Nc1ccc(Cc2ccc(N=C=O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H10N2O5S/c18-9-16-13-4-1-11(2-5-13)7-12-3-6-14(17-10-19)15(8-12)23(20,21)22/h1-6,8H,7H2,(H,20,21,22)
InChIKeyNWXPVKOREVTLKI-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.46
Rot. Bonds5

About 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid

2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid (PubChem CID 23452213) has the molecular formula C15H10N2O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid
PubChem CID23452213
Molecular FormulaC15H10N2O5S
Molecular Weight330.32 g/mol
Exact Mass330.03
IUPAC Name2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid
SMILESO=C=Nc1ccc(Cc2ccc(N=C=O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H10N2O5S/c18-9-16-13-4-1-11(2-5-13)7-12-3-6-14(17-10-19)15(8-12)23(20,21)22/h1-6,8H,7H2,(H,20,21,22)
InChIKeyNWXPVKOREVTLKI-UHFFFAOYSA-N
XLogP2.46
TPSA113.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid?
The IUPAC name of 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid (CID 23452213) is 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid is O=C=Nc1ccc(Cc2ccc(N=C=O)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid?
The InChIKey is NWXPVKOREVTLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5S/c18-9-16-13-4-1-11(2-5-13)7-12-3-6-14(17-10-19)15(8-12)23(20,21)22/h1-6,8H,7H2,(H,20,21,22).
What are the key properties of 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid?
2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid has a molecular weight of 330.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 23452213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).