[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate

C21H24O7S — CID 14523042

IUPAC[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@@H](COC(=O)c2ccccc2)[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H24O7S/c1-15-9-11-17(12-10-15)29(23,24)28-19(18-14-26-21(2,3)27-18)13-25-20(22)16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyZHFVHYFXTBRGHA-OALUTQOASA-N
MW420.48 g/mol
LogP3.08
Rot. Bonds7

About [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate

[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate (PubChem CID 14523042) has the molecular formula C21H24O7S and a molecular weight of 420.48 g/mol. Its IUPAC name is [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate
PubChem CID14523042
Molecular FormulaC21H24O7S
Molecular Weight420.48 g/mol
Exact Mass420.12
IUPAC Name[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@@H](COC(=O)c2ccccc2)[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H24O7S/c1-15-9-11-17(12-10-15)29(23,24)28-19(18-14-26-21(2,3)27-18)13-25-20(22)16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyZHFVHYFXTBRGHA-OALUTQOASA-N
XLogP3.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
(2E)-(4-benzoyloxy)but-2-enyl-4-(aminosulfonyl)benzoate
CID 44405764
Oxolan-2-ylmethyl 4-(dimethylsulfamoyl)benzoate
CID 4154262
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 4875281
Ethyl 4-(chlorosulfonyl)benzoate
CID 3667622
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272
2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate
CID 10950541
4-(4-(Ethoxycarbonyl)styryl)benzenesulfonic acid
CID 5473680
1,1-Dioxidotetrahydrothiene-3,4-diyl dibenzoate
CID 2831185
[3-Benzoyloxy-2-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 260901
alpha-D-Glucopyranoside, methyl, 3-benzoate 2,6-bis(4-methylbenzenesulfonate)
CID 10077417
(S)-(-)-1-Benzoyloxy-2-benzyloxy-3-tosyloxypropane
CID 13356681

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate?
The IUPAC name of [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate (CID 14523042) is [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate.
What is the SMILES notation for [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate?
The canonical SMILES for [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate is Cc1ccc(S(=O)(=O)O[C@@H](COC(=O)c2ccccc2)[C@@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate?
The InChIKey is ZHFVHYFXTBRGHA-OALUTQOASA-N. The full InChI is InChI=1S/C21H24O7S/c1-15-9-11-17(12-10-15)29(23,24)28-19(18-14-26-21(2,3)27-18)13-25-20(22)16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate?
[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate has a molecular weight of 420.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyethyl] benzoate is sourced from PubChem (CID 14523042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).