CID 70016833

C21H17BrCl2F2NNaO5PS3 — CID 70016833

IUPAC—
SMILESNS(=O)(=O)c1cc(CSc2cccc(SCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2)c(Cl)cc1Cl.[Na]
InChIInChI=1S/C21H17BrCl2F2NO5PS3.Na/c22-17-6-12(4-5-16(17)21(25,26)33(28,29)30)10-34-14-2-1-3-15(8-14)35-11-13-7-20(36(27,31)32)19(24)9-18(13)23;/h1-9H,10-11H2,(H2,27,31,32)(H2,28,29,30);
InChIKeyUNPMTAJDMBUVPN-UHFFFAOYSA-N
MW702.34 g/mol
LogP6.83
Rot. Bonds9

About CID 70016833

CID 70016833 (PubChem CID 70016833) has the molecular formula C21H17BrCl2F2NNaO5PS3 and a molecular weight of 702.34 g/mol.

Molecular Properties

Compound NameCID 70016833
PubChem CID70016833
Molecular FormulaC21H17BrCl2F2NNaO5PS3
Molecular Weight702.34 g/mol
Exact Mass699.84
IUPAC Name—
SMILESNS(=O)(=O)c1cc(CSc2cccc(SCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2)c(Cl)cc1Cl.[Na]
InChIInChI=1S/C21H17BrCl2F2NO5PS3.Na/c22-17-6-12(4-5-16(17)21(25,26)33(28,29)30)10-34-14-2-1-3-15(8-14)35-11-13-7-20(36(27,31)32)19(24)9-18(13)23;/h1-9H,10-11H2,(H2,27,31,32)(H2,28,29,30);
InChIKeyUNPMTAJDMBUVPN-UHFFFAOYSA-N
XLogP6.83
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.34
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 70016833 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 70016833?
The IUPAC name of CID 70016833 (CID 70016833) is not available.
What is the SMILES notation for CID 70016833?
The canonical SMILES for CID 70016833 is NS(=O)(=O)c1cc(CSc2cccc(SCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2)c(Cl)cc1Cl.[Na].
What is the InChIKey of CID 70016833?
The InChIKey is UNPMTAJDMBUVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2F2NO5PS3.Na/c22-17-6-12(4-5-16(17)21(25,26)33(28,29)30)10-34-14-2-1-3-15(8-14)35-11-13-7-20(36(27,31)32)19(24)9-18(13)23;/h1-9H,10-11H2,(H2,27,31,32)(H2,28,29,30);.
What are the key properties of CID 70016833?
CID 70016833 has a molecular weight of 702.34 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70016833 is sourced from PubChem (CID 70016833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).