1-(4-heptylsulfonylphenyl)-4-isocyanobenzene

C20H23NO2S — CID 123701648

IUPAC1-(4-heptylsulfonylphenyl)-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C20H23NO2S/c1-3-4-5-6-7-16-24(22,23)20-14-10-18(11-15-20)17-8-12-19(21-2)13-9-17/h8-15H,3-7,16H2,1H3
InChIKeyRGZHPIZXNAHTJD-UHFFFAOYSA-N
MW341.48 g/mol
LogP5.65
Rot. Bonds8

About 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene

1-(4-heptylsulfonylphenyl)-4-isocyanobenzene (PubChem CID 123701648) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene.

Molecular Properties

Compound Name1-(4-heptylsulfonylphenyl)-4-isocyanobenzene
PubChem CID123701648
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name1-(4-heptylsulfonylphenyl)-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C20H23NO2S/c1-3-4-5-6-7-16-24(22,23)20-14-10-18(11-15-20)17-8-12-19(21-2)13-9-17/h8-15H,3-7,16H2,1H3
InChIKeyRGZHPIZXNAHTJD-UHFFFAOYSA-N
XLogP5.65
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
4-pentylsulfonylphenol
CID 67000666
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532
1-isocyano-4-(4-nonoxyphenyl)benzene
CID 122401531
1-octylsulfanyl-4-octylsulfonylbenzene
CID 15185305
2-(4-isocyanophenyl)sulfonylethylboronic acid
CID 161097750

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene?
The IUPAC name of 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene (CID 123701648) is 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene.
What is the SMILES notation for 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene?
The canonical SMILES for 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene is [C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)CCCCCCC)cc2)cc1.
What is the InChIKey of 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene?
The InChIKey is RGZHPIZXNAHTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-3-4-5-6-7-16-24(22,23)20-14-10-18(11-15-20)17-8-12-19(21-2)13-9-17/h8-15H,3-7,16H2,1H3.
What are the key properties of 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene?
1-(4-heptylsulfonylphenyl)-4-isocyanobenzene has a molecular weight of 341.48 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylsulfonylphenyl)-4-isocyanobenzene is sourced from PubChem (CID 123701648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).