[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium

C18H24NO7S2+ — CID 59915616

IUPAC[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]([NH3+])COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H23NO7S2/c1-13-3-7-15(8-4-13)27(21,22)25-11-17(19)18(20)12-26-28(23,24)16-9-5-14(2)6-10-16/h3-10,17-18,20H,11-12,19H2,1-2H3/p+1/t17-,18+/m0/s1
InChIKeyHKTBEYGGMJBNNL-ZWKOTPCHSA-O
MW430.52 g/mol
LogP0.39
Rot. Bonds9

About [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium

[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium (PubChem CID 59915616) has the molecular formula C18H24NO7S2+ and a molecular weight of 430.52 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
PubChem CID59915616
Molecular FormulaC18H24NO7S2+
Molecular Weight430.52 g/mol
Exact Mass430.10
IUPAC Name[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]([NH3+])COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H23NO7S2/c1-13-3-7-15(8-4-13)27(21,22)25-11-17(19)18(20)12-26-28(23,24)16-9-5-14(2)6-10-16/h3-10,17-18,20H,11-12,19H2,1-2H3/p+1/t17-,18+/m0/s1
InChIKeyHKTBEYGGMJBNNL-ZWKOTPCHSA-O
XLogP0.39
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
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)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium (CID 59915616) is [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]([NH3+])COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium?
The InChIKey is HKTBEYGGMJBNNL-ZWKOTPCHSA-O. The full InChI is InChI=1S/C18H23NO7S2/c1-13-3-7-15(8-4-13)27(21,22)25-11-17(19)18(20)12-26-28(23,24)16-9-5-14(2)6-10-16/h3-10,17-18,20H,11-12,19H2,1-2H3/p+1/t17-,18+/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium?
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium has a molecular weight of 430.52 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium is sourced from PubChem (CID 59915616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).