CID 175934654

C7H8Cl2N2NaO5S — CID 175934654

IUPAC—
SMILESO=C1N2OS(=O)(=O)O[C@]3(C(Cl)Cl)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C7H8Cl2N2O5S.Na/c8-5(9)7-2-1-4-3-10(7)6(12)11(4)16-17(13,14)15-7;/h4-5H,1-3H2;/t4-,7+;/m1./s1
InChIKeyQETYFHUXNMFWIP-RERZVJIGSA-N
MW326.11 g/mol
LogP0.21
Rot. Bonds1

About CID 175934654

CID 175934654 (PubChem CID 175934654) has the molecular formula C7H8Cl2N2NaO5S and a molecular weight of 326.11 g/mol.

Molecular Properties

Compound NameCID 175934654
PubChem CID175934654
Molecular FormulaC7H8Cl2N2NaO5S
Molecular Weight326.11 g/mol
Exact Mass324.94
IUPAC Name—
SMILESO=C1N2OS(=O)(=O)O[C@]3(C(Cl)Cl)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C7H8Cl2N2O5S.Na/c8-5(9)7-2-1-4-3-10(7)6(12)11(4)16-17(13,14)15-7;/h4-5H,1-3H2;/t4-,7+;/m1./s1
InChIKeyQETYFHUXNMFWIP-RERZVJIGSA-N
XLogP0.21
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 50.21
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

sodium [(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 153321544
Sodium [2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 165149751
sodium [(2S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 168859709
sodium [(2S,5S)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175925385
CID 175934664
CID 175934664
CID 175934684
CID 175934684
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 175934654?
The IUPAC name of CID 175934654 (CID 175934654) is not available.
What is the SMILES notation for CID 175934654?
The canonical SMILES for CID 175934654 is O=C1N2OS(=O)(=O)O[C@]3(C(Cl)Cl)CC[C@@H]2CN13.[Na].
What is the InChIKey of CID 175934654?
The InChIKey is QETYFHUXNMFWIP-RERZVJIGSA-N. The full InChI is InChI=1S/C7H8Cl2N2O5S.Na/c8-5(9)7-2-1-4-3-10(7)6(12)11(4)16-17(13,14)15-7;/h4-5H,1-3H2;/t4-,7+;/m1./s1.
What are the key properties of CID 175934654?
CID 175934654 has a molecular weight of 326.11 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175934654 is sourced from PubChem (CID 175934654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).