sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate

C20H21NaO7S — CID 88506672

IUPACsodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate
SMILESCCCC(CC)OC(=O)c1ccc(C(=O)Oc2ccccc2S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H22O7S.Na/c1-3-7-16(4-2)26-19(21)14-10-12-15(13-11-14)20(22)27-17-8-5-6-9-18(17)28(23,24)25;/h5-6,8-13,16H,3-4,7H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyOQFHVIMZWWWLIS-UHFFFAOYSA-M
MW428.44 g/mol
LogP0.55
Rot. Bonds8

About sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate

sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate (PubChem CID 88506672) has the molecular formula C20H21NaO7S and a molecular weight of 428.44 g/mol. Its IUPAC name is sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate
PubChem CID88506672
Molecular FormulaC20H21NaO7S
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Namesodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate
SMILESCCCC(CC)OC(=O)c1ccc(C(=O)Oc2ccccc2S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H22O7S.Na/c1-3-7-16(4-2)26-19(21)14-10-12-15(13-11-14)20(22)27-17-8-5-6-9-18(17)28(23,24)25;/h5-6,8-13,16H,3-4,7H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyOQFHVIMZWWWLIS-UHFFFAOYSA-M
XLogP0.55
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate 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

sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate
CID 23706247
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
(2-ethylsulfonylphenyl) benzoate
CID 174700811
octan-3-yl benzoate
CID 12820016
1-hydroxypentan-3-yl benzoate
CID 66896563
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23690021
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
decan-4-yl benzoate
CID 13141769
pentan-3-yl 4-acetylbenzoate
CID 90396441
(2-hexan-3-ylphenyl) 4-(1-ethoxyethyl)benzoate
CID 54161779
2-acetyloxybenzenesulfonate;dimethyl(nonyl)azanium
CID 142670795

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate?
The IUPAC name of sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate (CID 88506672) is sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate is CCCC(CC)OC(=O)c1ccc(C(=O)Oc2ccccc2S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate?
The InChIKey is OQFHVIMZWWWLIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22O7S.Na/c1-3-7-16(4-2)26-19(21)14-10-12-15(13-11-14)20(22)27-17-8-5-6-9-18(17)28(23,24)25;/h5-6,8-13,16H,3-4,7H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate?
sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate has a molecular weight of 428.44 g/mol, XLogP of 0.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-hexan-3-yloxycarbonylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 88506672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).