7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene

C17H14FNO4S — CID 58668699

IUPAC7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene
SMILESO=C=NCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C17H14FNO4S/c18-13-2-1-3-14(8-13)24(21,22)15-4-5-16-12(10-19-11-20)6-7-23-17(16)9-15/h1-5,8-9,12H,6-7,10H2
InChIKeyMBRCJEKINCOFJF-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.86
Rot. Bonds4

About 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene

7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene (PubChem CID 58668699) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene
PubChem CID58668699
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene
SMILESO=C=NCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C17H14FNO4S/c18-13-2-1-3-14(8-13)24(21,22)15-4-5-16-12(10-19-11-20)6-7-23-17(16)9-15/h1-5,8-9,12H,6-7,10H2
InChIKeyMBRCJEKINCOFJF-UHFFFAOYSA-N
XLogP2.86
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene 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 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene?
The IUPAC name of 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene (CID 58668699) is 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene is O=C=NCC1CCOc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene?
The InChIKey is MBRCJEKINCOFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S/c18-13-2-1-3-14(8-13)24(21,22)15-4-5-16-12(10-19-11-20)6-7-23-17(16)9-15/h1-5,8-9,12H,6-7,10H2.
What are the key properties of 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene?
7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene has a molecular weight of 347.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)sulfonyl-4-(isocyanatomethyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58668699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).