CID 87698819

C20H26LiO7S — CID 87698819

IUPAC—
SMILESO=C(OC1CCCCC1)c1ccc(C(=O)OC2CCCCC2)c(S(=O)(=O)O)c1.[Li]
InChIInChI=1S/C20H26O7S.Li/c21-19(26-15-7-3-1-4-8-15)14-11-12-17(18(13-14)28(23,24)25)20(22)27-16-9-5-2-6-10-16;/h11-13,15-16H,1-10H2,(H,23,24,25);
InChIKeySIRDQROHWMGVQJ-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.53
Rot. Bonds5

About CID 87698819

CID 87698819 (PubChem CID 87698819) has the molecular formula C20H26LiO7S and a molecular weight of 417.43 g/mol.

Molecular Properties

Compound NameCID 87698819
PubChem CID87698819
Molecular FormulaC20H26LiO7S
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name—
SMILESO=C(OC1CCCCC1)c1ccc(C(=O)OC2CCCCC2)c(S(=O)(=O)O)c1.[Li]
InChIInChI=1S/C20H26O7S.Li/c21-19(26-15-7-3-1-4-8-15)14-11-12-17(18(13-14)28(23,24)25)20(22)27-16-9-5-2-6-10-16;/h11-13,15-16H,1-10H2,(H,23,24,25);
InChIKeySIRDQROHWMGVQJ-UHFFFAOYSA-N
XLogP3.53
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 87698819 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(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride
CID 173139352
cyclohexyl 4-bromo-3-sulfamoylbenzoate
CID 65381840
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787
cyclopentyl 3-chlorosulfonyl-4-ethylbenzoate
CID 65397532
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
cyclohexyl 3-(methylsulfamoyl)benzoate
CID 78840543
cesium;4-(1-cyclohexylcyclohexyl)oxycarbonyl-3-sulfobenzoic acid;hydride
CID 173139330
cyclopentyl 4-fluorobenzoate
CID 579482

Frequently Asked Questions

What is the IUPAC name of CID 87698819?
The IUPAC name of CID 87698819 (CID 87698819) is not available.
What is the SMILES notation for CID 87698819?
The canonical SMILES for CID 87698819 is O=C(OC1CCCCC1)c1ccc(C(=O)OC2CCCCC2)c(S(=O)(=O)O)c1.[Li].
What is the InChIKey of CID 87698819?
The InChIKey is SIRDQROHWMGVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S.Li/c21-19(26-15-7-3-1-4-8-15)14-11-12-17(18(13-14)28(23,24)25)20(22)27-16-9-5-2-6-10-16;/h11-13,15-16H,1-10H2,(H,23,24,25);.
What are the key properties of CID 87698819?
CID 87698819 has a molecular weight of 417.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87698819 is sourced from PubChem (CID 87698819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).