3-azidopropyl 4-methylbenzenesulfonate

C10H13N3O3S — CID 10753505

IUPAC3-azidopropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCN=[N+]=[N-])cc1
InChIInChI=1S/C10H13N3O3S/c1-9-3-5-10(6-4-9)17(14,15)16-8-2-7-12-13-11/h3-6H,2,7-8H2,1H3
InChIKeyMMGDPHCMLPGJAE-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.40
Rot. Bonds6

About 3-azidopropyl 4-methylbenzenesulfonate

3-azidopropyl 4-methylbenzenesulfonate (PubChem CID 10753505) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-azidopropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-azidopropyl 4-methylbenzenesulfonate
PubChem CID10753505
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name3-azidopropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCN=[N+]=[N-])cc1
InChIInChI=1S/C10H13N3O3S/c1-9-3-5-10(6-4-9)17(14,15)16-8-2-7-12-13-11/h3-6H,2,7-8H2,1H3
InChIKeyMMGDPHCMLPGJAE-UHFFFAOYSA-N
XLogP2.40
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 3-azidopropyl 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
CID 59014857
CID 59014857
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-isocyanatoethyl 4-methylbenzenesulfonate
CID 174804599
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404

Frequently Asked Questions

What is the IUPAC name of 3-azidopropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-azidopropyl 4-methylbenzenesulfonate (CID 10753505) is 3-azidopropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-azidopropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-azidopropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCN=[N+]=[N-])cc1.
What is the InChIKey of 3-azidopropyl 4-methylbenzenesulfonate?
The InChIKey is MMGDPHCMLPGJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-9-3-5-10(6-4-9)17(14,15)16-8-2-7-12-13-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-azidopropyl 4-methylbenzenesulfonate?
3-azidopropyl 4-methylbenzenesulfonate has a molecular weight of 255.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10753505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).