[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate

C16H16O5S — CID 54756706

IUPAC[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@@H]3O[C@H]3CO)cc2)cc1
InChIInChI=1S/C16H16O5S/c1-11-2-8-14(9-3-11)22(18,19)21-13-6-4-12(5-7-13)16-15(10-17)20-16/h2-9,15-17H,10H2,1H3/t15-,16-/m0/s1
InChIKeyACNIXXVPWLIPCP-HOTGVXAUSA-N
MW320.37 g/mol
LogP2.19
Rot. Bonds5

About [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 54756706) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID54756706
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc([C@@H]3O[C@H]3CO)cc2)cc1
InChIInChI=1S/C16H16O5S/c1-11-2-8-14(9-3-11)22(18,19)21-13-6-4-12(5-7-13)16-15(10-17)20-16/h2-9,15-17H,10H2,1H3/t15-,16-/m0/s1
InChIKeyACNIXXVPWLIPCP-HOTGVXAUSA-N
XLogP2.19
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
CID 131866199
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87367540
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate (CID 54756706) is [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc([C@@H]3O[C@H]3CO)cc2)cc1.
What is the InChIKey of [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is ACNIXXVPWLIPCP-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H16O5S/c1-11-2-8-14(9-3-11)22(18,19)21-13-6-4-12(5-7-13)16-15(10-17)20-16/h2-9,15-17H,10H2,1H3/t15-,16-/m0/s1.
What are the key properties of [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 320.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54756706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).