methanamine;pentane-1-sulfonic acid

C6H17NO3S — CID 87578509

IUPACmethanamine;pentane-1-sulfonic acid
SMILESCCCCCS(=O)(=O)O.CN
InChIInChI=1S/C5H12O3S.CH5N/c1-2-3-4-5-9(6,7)8;1-2/h2-5H2,1H3,(H,6,7,8);2H2,1H3
InChIKeyRJGZHTVAHCGELZ-UHFFFAOYSA-N
MW183.27 g/mol
LogP0.64
Rot. Bonds4

About methanamine;pentane-1-sulfonic acid

methanamine;pentane-1-sulfonic acid (PubChem CID 87578509) has the molecular formula C6H17NO3S and a molecular weight of 183.27 g/mol. Its IUPAC name is methanamine;pentane-1-sulfonic acid.

Molecular Properties

Compound Namemethanamine;pentane-1-sulfonic acid
PubChem CID87578509
Molecular FormulaC6H17NO3S
Molecular Weight183.27 g/mol
Exact Mass183.09
IUPAC Namemethanamine;pentane-1-sulfonic acid
SMILESCCCCCS(=O)(=O)O.CN
InChIInChI=1S/C5H12O3S.CH5N/c1-2-3-4-5-9(6,7)8;1-2/h2-5H2,1H3,(H,6,7,8);2H2,1H3
InChIKeyRJGZHTVAHCGELZ-UHFFFAOYSA-N
XLogP0.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

gold;pentane-1-sulfonic acid
CID 174800543
decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
magnesium;hydride;pentane-1-sulfonic acid
CID 174919972
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
CID 87447190
CID 87447190
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538

Frequently Asked Questions

What is the IUPAC name of methanamine;pentane-1-sulfonic acid?
The IUPAC name of methanamine;pentane-1-sulfonic acid (CID 87578509) is methanamine;pentane-1-sulfonic acid.
What is the SMILES notation for methanamine;pentane-1-sulfonic acid?
The canonical SMILES for methanamine;pentane-1-sulfonic acid is CCCCCS(=O)(=O)O.CN.
What is the InChIKey of methanamine;pentane-1-sulfonic acid?
The InChIKey is RJGZHTVAHCGELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S.CH5N/c1-2-3-4-5-9(6,7)8;1-2/h2-5H2,1H3,(H,6,7,8);2H2,1H3.
What are the key properties of methanamine;pentane-1-sulfonic acid?
methanamine;pentane-1-sulfonic acid has a molecular weight of 183.27 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;pentane-1-sulfonic acid is sourced from PubChem (CID 87578509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).