5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid

C18H24O7S — CID 59950481

IUPAC5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid
SMILESCOCC1CCC(COC(=O)c2ccc(C(C)=O)cc2S(=O)(=O)O)CC1
InChIInChI=1S/C18H24O7S/c1-12(19)15-7-8-16(17(9-15)26(21,22)23)18(20)25-11-14-5-3-13(4-6-14)10-24-2/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,21,22,23)
InChIKeyWCDZARJQMVPPFK-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.75
Rot. Bonds7

About 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid

5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid (PubChem CID 59950481) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid
PubChem CID59950481
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid
SMILESCOCC1CCC(COC(=O)c2ccc(C(C)=O)cc2S(=O)(=O)O)CC1
InChIInChI=1S/C18H24O7S/c1-12(19)15-7-8-16(17(9-15)26(21,22)23)18(20)25-11-14-5-3-13(4-6-14)10-24-2/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,21,22,23)
InChIKeyWCDZARJQMVPPFK-UHFFFAOYSA-N
XLogP2.75
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid (CID 59950481) is 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid is COCC1CCC(COC(=O)c2ccc(C(C)=O)cc2S(=O)(=O)O)CC1.
What is the InChIKey of 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid?
The InChIKey is WCDZARJQMVPPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7S/c1-12(19)15-7-8-16(17(9-15)26(21,22)23)18(20)25-11-14-5-3-13(4-6-14)10-24-2/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,21,22,23).
What are the key properties of 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid?
5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid has a molecular weight of 384.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 59950481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).