CID 87664678

C6H15NNaO3S — CID 87664678

IUPAC—
SMILESCC(C)(C)NCCS(=O)(=O)O.[Na]
InChIInChI=1S/C6H15NO3S.Na/c1-6(2,3)7-4-5-11(8,9)10;/h7H,4-5H2,1-3H3,(H,8,9,10);
InChIKeyUPGTUVUBPLKKRS-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.12
Rot. Bonds3

About CID 87664678

CID 87664678 (PubChem CID 87664678) has the molecular formula C6H15NNaO3S and a molecular weight of 204.25 g/mol.

Molecular Properties

Compound NameCID 87664678
PubChem CID87664678
Molecular FormulaC6H15NNaO3S
Molecular Weight204.25 g/mol
Exact Mass204.07
IUPAC Name—
SMILESCC(C)(C)NCCS(=O)(=O)O.[Na]
InChIInChI=1S/C6H15NO3S.Na/c1-6(2,3)7-4-5-11(8,9)10;/h7H,4-5H2,1-3H3,(H,8,9,10);
InChIKeyUPGTUVUBPLKKRS-UHFFFAOYSA-N
XLogP-0.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-butylamino)butane-1-sulfonic acid
CID 11264273
N-tert-butyl-5-ethylsulfonylpentan-1-amine
CID 65097015
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
CID 87316940
CID 87316940
N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64644839
3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid
CID 142978487
disodium;hydride;2-(methylamino)ethanesulfonic acid
CID 173271424
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
N-[2-(2,6-dichlorophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64675930
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
2-(chloroamino)ethanesulfonic acid
CID 143011551
methyl 3-(tert-butylamino)propane-1-sulfonate
CID 88578844

Frequently Asked Questions

What is the IUPAC name of CID 87664678?
The IUPAC name of CID 87664678 (CID 87664678) is not available.
What is the SMILES notation for CID 87664678?
The canonical SMILES for CID 87664678 is CC(C)(C)NCCS(=O)(=O)O.[Na].
What is the InChIKey of CID 87664678?
The InChIKey is UPGTUVUBPLKKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S.Na/c1-6(2,3)7-4-5-11(8,9)10;/h7H,4-5H2,1-3H3,(H,8,9,10);.
What are the key properties of CID 87664678?
CID 87664678 has a molecular weight of 204.25 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87664678 is sourced from PubChem (CID 87664678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).