CID 172830707

C6H10N2NaO3S — CID 172830707

IUPAC—
SMILESNC1C=CC=CC1(N)S(=O)(=O)O.[Na]
InChIInChI=1S/C6H10N2O3S.Na/c7-5-3-1-2-4-6(5,8)12(9,10)11;/h1-5H,7-8H2,(H,9,10,11);
InChIKeyVLYPQMBJAHZEEU-UHFFFAOYSA-N
MW213.21 g/mol
LogP-1.40
Rot. Bonds1

About CID 172830707

CID 172830707 (PubChem CID 172830707) has the molecular formula C6H10N2NaO3S and a molecular weight of 213.21 g/mol.

Molecular Properties

Compound NameCID 172830707
PubChem CID172830707
Molecular FormulaC6H10N2NaO3S
Molecular Weight213.21 g/mol
Exact Mass213.03
IUPAC Name—
SMILESNC1C=CC=CC1(N)S(=O)(=O)O.[Na]
InChIInChI=1S/C6H10N2O3S.Na/c7-5-3-1-2-4-6(5,8)12(9,10)11;/h1-5H,7-8H2,(H,9,10,11);
InChIKeyVLYPQMBJAHZEEU-UHFFFAOYSA-N
XLogP-1.40
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Amino-4-fluorocyclohexa-1,5-diene-1-sulfonic acid
CID 91546568
5-Amino-2-fluorocyclohexa-1,3-diene-1-sulfonic acid
CID 91551595
5-Aminocyclohexa-1,3-diene-1,4-disulfonic acid
CID 18968175
4-Aminocyclohexa-1,5-diene-1-sulfonic acid
CID 18968176
4,6-Diaminocyclohexa-2,4-diene-1-sulfonic acid
CID 18972259
2,4-Diaminocyclohexa-1,5-diene-1-sulfonic acid
CID 21525091
6-Amino-1-chlorocyclohexa-2,4-diene-1-sulfonic acid
CID 21652524
1-Aminocyclohexa-2,4-diene-1-sulfonic acid
CID 21667404
1,6-Diaminocyclohexa-2,4-diene-1-sulfonic acid
CID 23064855
1,3,6-Triaminocyclohexa-2,4-diene-1-sulfonic acid
CID 23105422
1,4-Diaminocyclohexa-2,5-diene-1-sulfonic acid
CID 23373880
1,6-Diaminocyclohexa-2,4-diene-1-sulfonamide
CID 70634146

Frequently Asked Questions

What is the IUPAC name of CID 172830707?
The IUPAC name of CID 172830707 (CID 172830707) is not available.
What is the SMILES notation for CID 172830707?
The canonical SMILES for CID 172830707 is NC1C=CC=CC1(N)S(=O)(=O)O.[Na].
What is the InChIKey of CID 172830707?
The InChIKey is VLYPQMBJAHZEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3S.Na/c7-5-3-1-2-4-6(5,8)12(9,10)11;/h1-5H,7-8H2,(H,9,10,11);.
What are the key properties of CID 172830707?
CID 172830707 has a molecular weight of 213.21 g/mol, XLogP of -1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172830707 is sourced from PubChem (CID 172830707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).