CID 59601164

C29H18F6O10S3 — CID 59601164

IUPAC—
SMILESO=C1c2c(-c3cc4c(s3)C3(OCCO3)C(F)(F)C43OCCO3)sc(-c3cc4c(s3)C3(OCCO3)C(F)(F)C43OCCO3)c2C(=O)C1(F)F
InChIInChI=1S/C29H18F6O10S3/c30-23(31)19(36)15-16(20(23)37)18(14-10-12-22(47-14)27(44-7-8-45-27)29(34,35)25(12)40-3-4-41-25)48-17(15)13-9-11-21(46-13)26(42-5-6-43-26)28(32,33)24(11)38-1-2-39-24/h9-10H,1-8H2
InChIKeyGDOYRIGLSARXQX-UHFFFAOYSA-N
MW736.64 g/mol
LogP5.32
Rot. Bonds2

About CID 59601164

CID 59601164 (PubChem CID 59601164) has the molecular formula C29H18F6O10S3 and a molecular weight of 736.64 g/mol.

Molecular Properties

Compound NameCID 59601164
PubChem CID59601164
Molecular FormulaC29H18F6O10S3
Molecular Weight736.64 g/mol
Exact Mass736.00
IUPAC Name—
SMILESO=C1c2c(-c3cc4c(s3)C3(OCCO3)C(F)(F)C43OCCO3)sc(-c3cc4c(s3)C3(OCCO3)C(F)(F)C43OCCO3)c2C(=O)C1(F)F
InChIInChI=1S/C29H18F6O10S3/c30-23(31)19(36)15-16(20(23)37)18(14-10-12-22(47-14)27(44-7-8-45-27)29(34,35)25(12)40-3-4-41-25)48-17(15)13-9-11-21(46-13)26(42-5-6-43-26)28(32,33)24(11)38-1-2-39-24/h9-10H,1-8H2
InChIKeyGDOYRIGLSARXQX-UHFFFAOYSA-N
XLogP5.32
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.64
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze CID 59601164 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 CID 59601164?
The IUPAC name of CID 59601164 (CID 59601164) is not available.
What is the SMILES notation for CID 59601164?
The canonical SMILES for CID 59601164 is O=C1c2c(-c3cc4c(s3)C3(OCCO3)C(F)(F)C43OCCO3)sc(-c3cc4c(s3)C3(OCCO3)C(F)(F)C43OCCO3)c2C(=O)C1(F)F.
What is the InChIKey of CID 59601164?
The InChIKey is GDOYRIGLSARXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O10S3/c30-23(31)19(36)15-16(20(23)37)18(14-10-12-22(47-14)27(44-7-8-45-27)29(34,35)25(12)40-3-4-41-25)48-17(15)13-9-11-21(46-13)26(42-5-6-43-26)28(32,33)24(11)38-1-2-39-24/h9-10H,1-8H2.
What are the key properties of CID 59601164?
CID 59601164 has a molecular weight of 736.64 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59601164 is sourced from PubChem (CID 59601164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).