disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate

C6H12N2Na2O6S2 — CID 101095767

IUPACdisodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate
SMILESO=S(=O)([O-])NC1CCC(NS(=O)(=O)[O-])CC1.[Na+].[Na+]
InChIInChI=1S/C6H14N2O6S2.2Na/c9-15(10,11)7-5-1-2-6(4-3-5)8-16(12,13)14;;/h5-8H,1-4H2,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyWGEOXVURECHCCU-UHFFFAOYSA-L
MW318.28 g/mol
LogP-7.59
Rot. Bonds4

About disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate

disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate (PubChem CID 101095767) has the molecular formula C6H12N2Na2O6S2 and a molecular weight of 318.28 g/mol. Its IUPAC name is disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate.

Molecular Properties

Compound Namedisodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate
PubChem CID101095767
Molecular FormulaC6H12N2Na2O6S2
Molecular Weight318.28 g/mol
Exact Mass317.99
IUPAC Namedisodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate
SMILESO=S(=O)([O-])NC1CCC(NS(=O)(=O)[O-])CC1.[Na+].[Na+]
InChIInChI=1S/C6H14N2O6S2.2Na/c9-15(10,11)7-5-1-2-6(4-3-5)8-16(12,13)14;;/h5-8H,1-4H2,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyWGEOXVURECHCCU-UHFFFAOYSA-L
XLogP-7.59
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-7.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate?
The IUPAC name of disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate (CID 101095767) is disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate.
What is the SMILES notation for disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate?
The canonical SMILES for disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate is O=S(=O)([O-])NC1CCC(NS(=O)(=O)[O-])CC1.[Na+].[Na+].
What is the InChIKey of disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate?
The InChIKey is WGEOXVURECHCCU-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14N2O6S2.2Na/c9-15(10,11)7-5-1-2-6(4-3-5)8-16(12,13)14;;/h5-8H,1-4H2,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate?
disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate has a molecular weight of 318.28 g/mol, XLogP of -7.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[4-(sulfonatoamino)cyclohexyl]sulfamate is sourced from PubChem (CID 101095767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).