[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate

C16H18O8S — CID 118268443

IUPAC[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=C(O)C(C3COC(C)(C)O3)OC2=O)cc1
InChIInChI=1S/C16H18O8S/c1-9-4-6-10(7-5-9)25(19,20)24-14-12(17)13(22-15(14)18)11-8-21-16(2,3)23-11/h4-7,11,13,17H,8H2,1-3H3
InChIKeyLRWPQYQAVHUYEK-UHFFFAOYSA-N
MW370.38 g/mol
LogP1.55
Rot. Bonds4

About [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate

[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate (PubChem CID 118268443) has the molecular formula C16H18O8S and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate
PubChem CID118268443
Molecular FormulaC16H18O8S
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=C(O)C(C3COC(C)(C)O3)OC2=O)cc1
InChIInChI=1S/C16H18O8S/c1-9-4-6-10(7-5-9)25(19,20)24-14-12(17)13(22-15(14)18)11-8-21-16(2,3)23-11/h4-7,11,13,17H,8H2,1-3H3
InChIKeyLRWPQYQAVHUYEK-UHFFFAOYSA-N
XLogP1.55
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl)oxy]-2H-furan-5-one
CID 54716003
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
[(3aR,5R)-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 88559759
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094475
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonyloxyacetic acid
CID 87094476
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
CID 10841654
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate (CID 118268443) is [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=C(O)C(C3COC(C)(C)O3)OC2=O)cc1.
What is the InChIKey of [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is LRWPQYQAVHUYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8S/c1-9-4-6-10(7-5-9)25(19,20)24-14-12(17)13(22-15(14)18)11-8-21-16(2,3)23-11/h4-7,11,13,17H,8H2,1-3H3.
What are the key properties of [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate?
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 370.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-5-oxo-2H-furan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118268443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).