[(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate

C18H21N3O10S3 — CID 11092710

IUPAC[(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](N=[N+]=[N-])[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)O)cc1
InChIInChI=1S/C18H21N3O10S3/c1-13-3-7-15(8-4-13)32(22,23)29-11-17(20-21-19)18(31-34(26,27)28)12-30-33(24,25)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3,(H,26,27,28)/t17-,18+/m0/s1
InChIKeyVONXMVBMZVHDNK-ZWKOTPCHSA-N
MW535.58 g/mol
LogP2.28
Rot. Bonds12

About [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate

[(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate (PubChem CID 11092710) has the molecular formula C18H21N3O10S3 and a molecular weight of 535.58 g/mol. Its IUPAC name is [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate
PubChem CID11092710
Molecular FormulaC18H21N3O10S3
Molecular Weight535.58 g/mol
Exact Mass535.04
IUPAC Name[(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](N=[N+]=[N-])[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)O)cc1
InChIInChI=1S/C18H21N3O10S3/c1-13-3-7-15(8-4-13)32(22,23)29-11-17(20-21-19)18(31-34(26,27)28)12-30-33(24,25)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3,(H,26,27,28)/t17-,18+/m0/s1
InChIKeyVONXMVBMZVHDNK-ZWKOTPCHSA-N
XLogP2.28
TPSA199.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101253626
[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate
CID 89360381
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 23258730
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
1-azidohexyl 4-methylbenzenesulfonate
CID 170166994
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate (CID 11092710) is [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](N=[N+]=[N-])[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)O)cc1.
What is the InChIKey of [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate?
The InChIKey is VONXMVBMZVHDNK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H21N3O10S3/c1-13-3-7-15(8-4-13)32(22,23)29-11-17(20-21-19)18(31-34(26,27)28)12-30-33(24,25)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3,(H,26,27,28)/t17-,18+/m0/s1.
What are the key properties of [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate?
[(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate has a molecular weight of 535.58 g/mol, XLogP of 2.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-azido-4-(4-methylphenyl)sulfonyloxy-3-sulfooxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11092710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).