CID 87698149

C18H26KO7S — CID 87698149

IUPAC—
SMILESCCCCCOC(=O)c1ccc(C(=O)OCCCCC)c(S(=O)(=O)O)c1.[K]
InChIInChI=1S/C18H26O7S.K/c1-3-5-7-11-24-17(19)14-9-10-15(16(13-14)26(21,22)23)18(20)25-12-8-6-4-2;/h9-10,13H,3-8,11-12H2,1-2H3,(H,21,22,23);
InChIKeyZOBJMKKFRDZXIJ-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.25
Rot. Bonds11

About CID 87698149

CID 87698149 (PubChem CID 87698149) has the molecular formula C18H26KO7S and a molecular weight of 425.56 g/mol.

Molecular Properties

Compound NameCID 87698149
PubChem CID87698149
Molecular FormulaC18H26KO7S
Molecular Weight425.56 g/mol
Exact Mass425.10
IUPAC Name—
SMILESCCCCCOC(=O)c1ccc(C(=O)OCCCCC)c(S(=O)(=O)O)c1.[K]
InChIInChI=1S/C18H26O7S.K/c1-3-5-7-11-24-17(19)14-9-10-15(16(13-14)26(21,22)23)18(20)25-12-8-6-4-2;/h9-10,13H,3-8,11-12H2,1-2H3,(H,21,22,23);
InChIKeyZOBJMKKFRDZXIJ-UHFFFAOYSA-N
XLogP3.25
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
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 CID 87698149 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;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698532
4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid
CID 158719452
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283

Frequently Asked Questions

What is the IUPAC name of CID 87698149?
The IUPAC name of CID 87698149 (CID 87698149) is not available.
What is the SMILES notation for CID 87698149?
The canonical SMILES for CID 87698149 is CCCCCOC(=O)c1ccc(C(=O)OCCCCC)c(S(=O)(=O)O)c1.[K].
What is the InChIKey of CID 87698149?
The InChIKey is ZOBJMKKFRDZXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7S.K/c1-3-5-7-11-24-17(19)14-9-10-15(16(13-14)26(21,22)23)18(20)25-12-8-6-4-2;/h9-10,13H,3-8,11-12H2,1-2H3,(H,21,22,23);.
What are the key properties of CID 87698149?
CID 87698149 has a molecular weight of 425.56 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87698149 is sourced from PubChem (CID 87698149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).