[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate

C22H26O11S — CID 134841369

IUPAC[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate
SMILESC#CCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H26O11S/c1-6-11-28-22-21(32-16(5)25)20(31-15(4)24)19(30-14(3)23)18(33-22)12-29-34(26,27)17-9-7-13(2)8-10-17/h1,7-10,18-22H,11-12H2,2-5H3
InChIKeyHFRQHBUYTDRKQV-UHFFFAOYSA-N
MW498.51 g/mol
LogP0.87
Rot. Bonds9

About [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate

[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate (PubChem CID 134841369) has the molecular formula C22H26O11S and a molecular weight of 498.51 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate
PubChem CID134841369
Molecular FormulaC22H26O11S
Molecular Weight498.51 g/mol
Exact Mass498.12
IUPAC Name[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate
SMILESC#CCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H26O11S/c1-6-11-28-22-21(32-16(5)25)20(31-15(4)24)19(30-14(3)23)18(33-22)12-29-34(26,27)17-9-7-13(2)8-10-17/h1,7-10,18-22H,11-12H2,2-5H3
InChIKeyHFRQHBUYTDRKQV-UHFFFAOYSA-N
XLogP0.87
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-B-D-galactopyranose
CID 22216897
[4-(4,4a,8,8a-Tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
CID 251377
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthoformate
CID 139060698
(4,4-Dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl) 4-methylbenzenesulfonate
CID 219715
Methyl 2,3-o-(1-methylethylidene)-4-o-[(4-methylphenyl)sulfonyl]pentopyranoside
CID 253937
2-({1,3-Bis[(4-methylbenzenesulfonyl)oxy]propan-2-yl}oxy)oxane
CID 2737268

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate (CID 134841369) is [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate is C#CCOC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate?
The InChIKey is HFRQHBUYTDRKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O11S/c1-6-11-28-22-21(32-16(5)25)20(31-15(4)24)19(30-14(3)23)18(33-22)12-29-34(26,27)17-9-7-13(2)8-10-17/h1,7-10,18-22H,11-12H2,2-5H3.
What are the key properties of [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate?
[4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate has a molecular weight of 498.51 g/mol, XLogP of 0.87, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]-6-prop-2-ynoxyoxan-3-yl] acetate is sourced from PubChem (CID 134841369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).