2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid

C24H30O7S — CID 90916316

IUPAC2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid
SMILESCOC(=O)c1ccccc1CCC(CS(=O)(=O)O)c1cccc(C2OCC(C)(C)CO2)c1
InChIInChI=1S/C24H30O7S/c1-24(2)15-30-23(31-16-24)19-9-6-8-18(13-19)20(14-32(26,27)28)12-11-17-7-4-5-10-21(17)22(25)29-3/h4-10,13,20,23H,11-12,14-16H2,1-3H3,(H,26,27,28)
InChIKeyRGMZFELCGHNMNA-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.15
Rot. Bonds8

About 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid

2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid (PubChem CID 90916316) has the molecular formula C24H30O7S and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid
PubChem CID90916316
Molecular FormulaC24H30O7S
Molecular Weight462.56 g/mol
Exact Mass462.17
IUPAC Name2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid
SMILESCOC(=O)c1ccccc1CCC(CS(=O)(=O)O)c1cccc(C2OCC(C)(C)CO2)c1
InChIInChI=1S/C24H30O7S/c1-24(2)15-30-23(31-16-24)19-9-6-8-18(13-19)20(14-32(26,27)28)12-11-17-7-4-5-10-21(17)22(25)29-3/h4-10,13,20,23H,11-12,14-16H2,1-3H3,(H,26,27,28)
InChIKeyRGMZFELCGHNMNA-UHFFFAOYSA-N
XLogP4.15
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid?
The IUPAC name of 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid (CID 90916316) is 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid.
What is the SMILES notation for 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid?
The canonical SMILES for 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid is COC(=O)c1ccccc1CCC(CS(=O)(=O)O)c1cccc(C2OCC(C)(C)CO2)c1.
What is the InChIKey of 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid?
The InChIKey is RGMZFELCGHNMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7S/c1-24(2)15-30-23(31-16-24)19-9-6-8-18(13-19)20(14-32(26,27)28)12-11-17-7-4-5-10-21(17)22(25)29-3/h4-10,13,20,23H,11-12,14-16H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid?
2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid has a molecular weight of 462.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-(2-methoxycarbonylphenyl)butane-1-sulfonic acid is sourced from PubChem (CID 90916316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).