sodium (tert-butylamino)methanesulfonate

C5H12NNaO3S — CID 23678959

IUPACsodium (tert-butylamino)methanesulfonate
SMILESCC(C)(C)NCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H13NO3S.Na/c1-5(2,3)6-4-10(7,8)9;/h6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKeyCACBXPGIWBYMLN-UHFFFAOYSA-M
MW189.21 g/mol
LogP-3.12
Rot. Bonds2

About sodium (tert-butylamino)methanesulfonate

sodium (tert-butylamino)methanesulfonate (PubChem CID 23678959) has the molecular formula C5H12NNaO3S and a molecular weight of 189.21 g/mol. Its IUPAC name is sodium (tert-butylamino)methanesulfonate.

Molecular Properties

Compound Namesodium (tert-butylamino)methanesulfonate
PubChem CID23678959
Molecular FormulaC5H12NNaO3S
Molecular Weight189.21 g/mol
Exact Mass189.04
IUPAC Namesodium (tert-butylamino)methanesulfonate
SMILESCC(C)(C)NCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H13NO3S.Na/c1-5(2,3)6-4-10(7,8)9;/h6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKeyCACBXPGIWBYMLN-UHFFFAOYSA-M
XLogP-3.12
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-3.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium (tert-butylamino)methanesulfonate?
The IUPAC name of sodium (tert-butylamino)methanesulfonate (CID 23678959) is sodium (tert-butylamino)methanesulfonate.
What is the SMILES notation for sodium (tert-butylamino)methanesulfonate?
The canonical SMILES for sodium (tert-butylamino)methanesulfonate is CC(C)(C)NCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (tert-butylamino)methanesulfonate?
The InChIKey is CACBXPGIWBYMLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO3S.Na/c1-5(2,3)6-4-10(7,8)9;/h6H,4H2,1-3H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium (tert-butylamino)methanesulfonate?
sodium (tert-butylamino)methanesulfonate has a molecular weight of 189.21 g/mol, XLogP of -3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (tert-butylamino)methanesulfonate is sourced from PubChem (CID 23678959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).