[(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate

C18H21N3O7S2 — CID 101253626

IUPAC[(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)CN=[N+]=[N-])cc1
InChIInChI=1S/C18H21N3O7S2/c1-13-3-7-15(8-4-13)29(23,24)27-12-18(17(22)11-20-21-19)28-30(25,26)16-9-5-14(2)6-10-16/h3-10,17-18,22H,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyDRPHPRRWQNHKFK-ZWKOTPCHSA-N
MW455.51 g/mol
LogP2.45
Rot. Bonds10

About [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate

[(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate (PubChem CID 101253626) has the molecular formula C18H21N3O7S2 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
PubChem CID101253626
Molecular FormulaC18H21N3O7S2
Molecular Weight455.51 g/mol
Exact Mass455.08
IUPAC Name[(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)CN=[N+]=[N-])cc1
InChIInChI=1S/C18H21N3O7S2/c1-13-3-7-15(8-4-13)29(23,24)27-12-18(17(22)11-20-21-19)28-30(25,26)16-9-5-14(2)6-10-16/h3-10,17-18,22H,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyDRPHPRRWQNHKFK-ZWKOTPCHSA-N
XLogP2.45
TPSA155.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate
CID 11092710
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate
CID 89360381
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate (CID 101253626) is [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)CN=[N+]=[N-])cc1.
What is the InChIKey of [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is DRPHPRRWQNHKFK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H21N3O7S2/c1-13-3-7-15(8-4-13)29(23,24)27-12-18(17(22)11-20-21-19)28-30(25,26)16-9-5-14(2)6-10-16/h3-10,17-18,22H,11-12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
[(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 455.51 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101253626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).