1-(3-azidopropylsulfonyl)-4-methylbenzene

C10H13N3O2S — CID 61397135

IUPAC1-(3-azidopropylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCCN=[N+]=[N-])cc1
InChIInChI=1S/C10H13N3O2S/c1-9-3-5-10(6-4-9)16(14,15)8-2-7-12-13-11/h3-6H,2,7-8H2,1H3
InChIKeyBFIZKYOJMQOPSM-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.47
Rot. Bonds5

About 1-(3-azidopropylsulfonyl)-4-methylbenzene

1-(3-azidopropylsulfonyl)-4-methylbenzene (PubChem CID 61397135) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(3-azidopropylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3-azidopropylsulfonyl)-4-methylbenzene
PubChem CID61397135
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-(3-azidopropylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCCN=[N+]=[N-])cc1
InChIInChI=1S/C10H13N3O2S/c1-9-3-5-10(6-4-9)16(14,15)8-2-7-12-13-11/h3-6H,2,7-8H2,1H3
InChIKeyBFIZKYOJMQOPSM-UHFFFAOYSA-N
XLogP2.47
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(3-azidopropylsulfonyl)-4-nitrobenzene
CID 59154680
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
4-(3-azidopropylsulfonyl)-1,2-difluorobenzene
CID 61397032
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
1-(2-azidoethylsulfonyl)-4-bromobenzene
CID 61374961
1-(2-azidoethylsulfonyl)-4-methoxybenzene
CID 61396962
5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene
CID 61397011
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(3-azidopropylsulfonyl)-4-methylbenzene (CID 61397135) is 1-(3-azidopropylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(3-azidopropylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(3-azidopropylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)CCCN=[N+]=[N-])cc1.
What is the InChIKey of 1-(3-azidopropylsulfonyl)-4-methylbenzene?
The InChIKey is BFIZKYOJMQOPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-9-3-5-10(6-4-9)16(14,15)8-2-7-12-13-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(3-azidopropylsulfonyl)-4-methylbenzene?
1-(3-azidopropylsulfonyl)-4-methylbenzene has a molecular weight of 239.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 61397135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).