CID 175934664

C6H7ClN2NaO5S — CID 175934664

IUPAC—
SMILESO=C1N2OS(=O)(=O)O[C@@]3(Cl)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C6H7ClN2O5S.Na/c7-6-2-1-4-3-8(6)5(10)9(4)14-15(11,12)13-6;/h4H,1-3H2;/t4-,6-;/m1./s1
InChIKeyRBNYAGQIUDKWDA-FINAUTGASA-N
MW277.64 g/mol
LogP-0.40
Rot. Bonds

About CID 175934664

CID 175934664 (PubChem CID 175934664) has the molecular formula C6H7ClN2NaO5S and a molecular weight of 277.64 g/mol.

Molecular Properties

Compound NameCID 175934664
PubChem CID175934664
Molecular FormulaC6H7ClN2NaO5S
Molecular Weight277.64 g/mol
Exact Mass276.97
IUPAC Name—
SMILESO=C1N2OS(=O)(=O)O[C@@]3(Cl)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C6H7ClN2O5S.Na/c7-6-2-1-4-3-8(6)5(10)9(4)14-15(11,12)13-6;/h4H,1-3H2;/t4-,6-;/m1./s1
InChIKeyRBNYAGQIUDKWDA-FINAUTGASA-N
XLogP-0.40
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.64
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7R,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934667
(7S,10R)-7-fluoro-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934683
CID 175934654
CID 175934654
CID 175934666
CID 175934666
CID 175934668
CID 175934668
CID 175934682
CID 175934682
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 175934664?
The IUPAC name of CID 175934664 (CID 175934664) is not available.
What is the SMILES notation for CID 175934664?
The canonical SMILES for CID 175934664 is O=C1N2OS(=O)(=O)O[C@@]3(Cl)CC[C@@H]2CN13.[Na].
What is the InChIKey of CID 175934664?
The InChIKey is RBNYAGQIUDKWDA-FINAUTGASA-N. The full InChI is InChI=1S/C6H7ClN2O5S.Na/c7-6-2-1-4-3-8(6)5(10)9(4)14-15(11,12)13-6;/h4H,1-3H2;/t4-,6-;/m1./s1.
What are the key properties of CID 175934664?
CID 175934664 has a molecular weight of 277.64 g/mol, XLogP of -0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175934664 is sourced from PubChem (CID 175934664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).