pentyl 3-azido-4-methylbenzenesulfonate

C12H17N3O3S — CID 90285666

IUPACpentyl 3-azido-4-methylbenzenesulfonate
SMILESCCCCCOS(=O)(=O)c1ccc(C)c(N=[N+]=[N-])c1
InChIInChI=1S/C12H17N3O3S/c1-3-4-5-8-18-19(16,17)11-7-6-10(2)12(9-11)14-15-13/h6-7,9H,3-5,8H2,1-2H3
InChIKeyKECTWXNUZBGZNF-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.83
Rot. Bonds7

About pentyl 3-azido-4-methylbenzenesulfonate

pentyl 3-azido-4-methylbenzenesulfonate (PubChem CID 90285666) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is pentyl 3-azido-4-methylbenzenesulfonate.

Molecular Properties

Compound Namepentyl 3-azido-4-methylbenzenesulfonate
PubChem CID90285666
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Namepentyl 3-azido-4-methylbenzenesulfonate
SMILESCCCCCOS(=O)(=O)c1ccc(C)c(N=[N+]=[N-])c1
InChIInChI=1S/C12H17N3O3S/c1-3-4-5-8-18-19(16,17)11-7-6-10(2)12(9-11)14-15-13/h6-7,9H,3-5,8H2,1-2H3
InChIKeyKECTWXNUZBGZNF-UHFFFAOYSA-N
XLogP3.83
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.83
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'}

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Related Compounds

phenyl 3-azido-4-methylbenzenesulfonate
CID 169326062
2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 122443410
decyl 3-methylbenzenesulfonate
CID 174294135
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
dibutyl benzene-1,3-disulfonate
CID 139702267
hexyl 4-bromobenzenesulfonate
CID 121007166
CID 172858891
CID 172858891
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 157196428
CID 157196428
hexadecyl benzenesulfonate
CID 5238354

Frequently Asked Questions

What is the IUPAC name of pentyl 3-azido-4-methylbenzenesulfonate?
The IUPAC name of pentyl 3-azido-4-methylbenzenesulfonate (CID 90285666) is pentyl 3-azido-4-methylbenzenesulfonate.
What is the SMILES notation for pentyl 3-azido-4-methylbenzenesulfonate?
The canonical SMILES for pentyl 3-azido-4-methylbenzenesulfonate is CCCCCOS(=O)(=O)c1ccc(C)c(N=[N+]=[N-])c1.
What is the InChIKey of pentyl 3-azido-4-methylbenzenesulfonate?
The InChIKey is KECTWXNUZBGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-4-5-8-18-19(16,17)11-7-6-10(2)12(9-11)14-15-13/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of pentyl 3-azido-4-methylbenzenesulfonate?
pentyl 3-azido-4-methylbenzenesulfonate has a molecular weight of 283.35 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-azido-4-methylbenzenesulfonate is sourced from PubChem (CID 90285666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).