CID 175934684

C7H7Cl3N2NaO5S — CID 175934684

IUPAC—
SMILESO=C1N2OS(=O)(=O)O[C@]3(C(Cl)(Cl)Cl)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C7H7Cl3N2O5S.Na/c8-7(9,10)6-2-1-4-3-11(6)5(13)12(4)17-18(14,15)16-6;/h4H,1-3H2;/t4-,6+;/m1./s1
InChIKeyWWPXCFPAJXUNTI-MYSBMPOLSA-N
MW360.56 g/mol
LogP0.78
Rot. Bonds

About CID 175934684

CID 175934684 (PubChem CID 175934684) has the molecular formula C7H7Cl3N2NaO5S and a molecular weight of 360.56 g/mol.

Molecular Properties

Compound NameCID 175934684
PubChem CID175934684
Molecular FormulaC7H7Cl3N2NaO5S
Molecular Weight360.56 g/mol
Exact Mass358.90
IUPAC Name—
SMILESO=C1N2OS(=O)(=O)O[C@]3(C(Cl)(Cl)Cl)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C7H7Cl3N2O5S.Na/c8-7(9,10)6-2-1-4-3-11(6)5(13)12(4)17-18(14,15)16-6;/h4H,1-3H2;/t4-,6+;/m1./s1
InChIKeyWWPXCFPAJXUNTI-MYSBMPOLSA-N
XLogP0.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.56
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 175934654
CID 175934654
CID 175934664
CID 175934664
CID 175934686
CID 175934686
(7S,10R)-7-(dichloromethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934655
(7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934665
(7S,10R)-5,5-dioxo-7-(trichloromethyl)-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934685
(7S,10R)-7-(chloromethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934687

Frequently Asked Questions

What is the IUPAC name of CID 175934684?
The IUPAC name of CID 175934684 (CID 175934684) is not available.
What is the SMILES notation for CID 175934684?
The canonical SMILES for CID 175934684 is O=C1N2OS(=O)(=O)O[C@]3(C(Cl)(Cl)Cl)CC[C@@H]2CN13.[Na].
What is the InChIKey of CID 175934684?
The InChIKey is WWPXCFPAJXUNTI-MYSBMPOLSA-N. The full InChI is InChI=1S/C7H7Cl3N2O5S.Na/c8-7(9,10)6-2-1-4-3-11(6)5(13)12(4)17-18(14,15)16-6;/h4H,1-3H2;/t4-,6+;/m1./s1.
What are the key properties of CID 175934684?
CID 175934684 has a molecular weight of 360.56 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175934684 is sourced from PubChem (CID 175934684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).