(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate

C17H18O5S — CID 3089973

IUPAC(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(c3ccccc3)OC2)cc1
InChIInChI=1S/C17H18O5S/c1-13-7-9-16(10-8-13)23(18,19)22-15-11-20-17(21-12-15)14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3
InChIKeyCTEIQEFIWKXRFK-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.81
Rot. Bonds4

About (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate

(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate (PubChem CID 3089973) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate
PubChem CID3089973
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC(c3ccccc3)OC2)cc1
InChIInChI=1S/C17H18O5S/c1-13-7-9-16(10-8-13)23(18,19)22-15-11-20-17(21-12-15)14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3
InChIKeyCTEIQEFIWKXRFK-UHFFFAOYSA-N
XLogP2.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
5-(Benzyloxy)-2-phenyl-1,3-dioxane
CID 263083
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
CID 11234300
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
2-(2-(Benzyloxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 14004864
OTs-C6-OBn
CID 15525438

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate (CID 3089973) is (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2COC(c3ccccc3)OC2)cc1.
What is the InChIKey of (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate?
The InChIKey is CTEIQEFIWKXRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-13-7-9-16(10-8-13)23(18,19)22-15-11-20-17(21-12-15)14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3.
What are the key properties of (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate?
(2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate has a molecular weight of 334.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-dioxan-5-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 3089973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).