CID 175934686

C7H9ClN2NaO5S — CID 175934686

IUPAC—
SMILESO=C1N2OS(=O)(=O)O[C@]3(CCl)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C7H9ClN2O5S.Na/c8-4-7-2-1-5-3-9(7)6(11)10(5)15-16(12,13)14-7;/h5H,1-4H2;/t5-,7+;/m1./s1
InChIKeyZMEZDDUWOYJBHR-PACXSXMQSA-N
MW291.67 g/mol
LogP-0.35
Rot. Bonds1

About CID 175934686

CID 175934686 (PubChem CID 175934686) has the molecular formula C7H9ClN2NaO5S and a molecular weight of 291.67 g/mol.

Molecular Properties

Compound NameCID 175934686
PubChem CID175934686
Molecular FormulaC7H9ClN2NaO5S
Molecular Weight291.67 g/mol
Exact Mass290.98
IUPAC Name—
SMILESO=C1N2OS(=O)(=O)O[C@]3(CCl)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C7H9ClN2O5S.Na/c8-4-7-2-1-5-3-9(7)6(11)10(5)15-16(12,13)14-7;/h5H,1-4H2;/t5-,7+;/m1./s1
InChIKeyZMEZDDUWOYJBHR-PACXSXMQSA-N
XLogP-0.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.67
LogP ≤ 5-0.35
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-(chloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162656204
CID 175934654
CID 175934654
CID 175934664
CID 175934664
CID 175934668
CID 175934668
CID 175934684
CID 175934684
(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 175934686?
The IUPAC name of CID 175934686 (CID 175934686) is not available.
What is the SMILES notation for CID 175934686?
The canonical SMILES for CID 175934686 is O=C1N2OS(=O)(=O)O[C@]3(CCl)CC[C@@H]2CN13.[Na].
What is the InChIKey of CID 175934686?
The InChIKey is ZMEZDDUWOYJBHR-PACXSXMQSA-N. The full InChI is InChI=1S/C7H9ClN2O5S.Na/c8-4-7-2-1-5-3-9(7)6(11)10(5)15-16(12,13)14-7;/h5H,1-4H2;/t5-,7+;/m1./s1.
What are the key properties of CID 175934686?
CID 175934686 has a molecular weight of 291.67 g/mol, XLogP of -0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175934686 is sourced from PubChem (CID 175934686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).