2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid

C18H26O7S — CID 101304628

IUPAC2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C18H26O7S/c1-2-3-4-5-6-9-12-24-17(19)15-10-7-8-11-16(15)18(20)25-13-14-26(21,22)23/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,21,22,23)
InChIKeyBTJPUTRBQSVVTD-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.25
Rot. Bonds12

About 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid

2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid (PubChem CID 101304628) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
PubChem CID101304628
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Name2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C18H26O7S/c1-2-3-4-5-6-9-12-24-17(19)15-10-7-8-11-16(15)18(20)25-13-14-26(21,22)23/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,21,22,23)
InChIKeyBTJPUTRBQSVVTD-UHFFFAOYSA-N
XLogP3.25
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid 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

4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304834
4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304882
3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid
CID 101304776
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid?
The IUPAC name of 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid (CID 101304628) is 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid?
The InChIKey is BTJPUTRBQSVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7S/c1-2-3-4-5-6-9-12-24-17(19)15-10-7-8-11-16(15)18(20)25-13-14-26(21,22)23/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,21,22,23).
What are the key properties of 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid?
2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid has a molecular weight of 386.47 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 101304628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).