[(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate

C17H21N3O4S2 — CID 45103679

IUPAC[(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC[C@@H](O)[C@H](Cc2cccs2)N=[N+]=[N-])c(C)c1
InChIInChI=1S/C17H21N3O4S2/c1-11-7-12(2)17(13(3)8-11)26(22,23)24-10-16(21)15(19-20-18)9-14-5-4-6-25-14/h4-8,15-16,21H,9-10H2,1-3H3/t15-,16+/m0/s1
InChIKeyOTUOLEMVGYIJIY-JKSUJKDBSA-N
MW395.51 g/mol
LogP3.66
Rot. Bonds8

About [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate

[(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 45103679) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID45103679
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name[(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC[C@@H](O)[C@H](Cc2cccs2)N=[N+]=[N-])c(C)c1
InChIInChI=1S/C17H21N3O4S2/c1-11-7-12(2)17(13(3)8-11)26(22,23)24-10-16(21)15(19-20-18)9-14-5-4-6-25-14/h4-8,15-16,21H,9-10H2,1-3H3/t15-,16+/m0/s1
InChIKeyOTUOLEMVGYIJIY-JKSUJKDBSA-N
XLogP3.66
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate
CID 10970062
N-[2-thiophen-2-yl-1-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 63528434
[(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate
CID 11092710
N-(2-hydroxy-2-thiophen-2-ylethyl)-2,4,6-trimethylbenzenesulfonamide
CID 90500302
[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate
CID 86629199
3-methoxy-1-thiophen-2-ylbutan-2-ol
CID 79616428
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2,4,6-trimethylbenzenesulfonamide
CID 90524165
N-ethyl-1-(2-methoxy-4,6-dimethylphenyl)-2-thiophen-2-ylethanamine
CID 106680519
4-amino-2,6-dimethyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 79588588
5-methylsulfonyl-1-thiophen-2-ylpentan-2-ol
CID 63192447
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-40-(azidomethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-15-yl]methyl 2,4,6-trimethylbenzenesulfonate
CID 102298068
2,6-di(propan-2-yl)-4-[1-(2,4,6-trimethylphenyl)sulfonyloxypropan-2-yl]benzenesulfonic acid
CID 129150190

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate (CID 45103679) is [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OC[C@@H](O)[C@H](Cc2cccs2)N=[N+]=[N-])c(C)c1.
What is the InChIKey of [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is OTUOLEMVGYIJIY-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-11-7-12(2)17(13(3)8-11)26(22,23)24-10-16(21)15(19-20-18)9-14-5-4-6-25-14/h4-8,15-16,21H,9-10H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate?
[(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 395.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 45103679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).