(4-methylpentylamino)methanesulfonic acid

C7H17NO3S — CID 22721336

IUPAC(4-methylpentylamino)methanesulfonic acid
SMILESCC(C)CCCNCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2)4-3-5-8-6-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyNCNKWVDSURNKKG-UHFFFAOYSA-N
MW195.28 g/mol
LogP0.86
Rot. Bonds6

About (4-methylpentylamino)methanesulfonic acid

(4-methylpentylamino)methanesulfonic acid (PubChem CID 22721336) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is (4-methylpentylamino)methanesulfonic acid.

Molecular Properties

Compound Name(4-methylpentylamino)methanesulfonic acid
PubChem CID22721336
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name(4-methylpentylamino)methanesulfonic acid
SMILESCC(C)CCCNCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2)4-3-5-8-6-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyNCNKWVDSURNKKG-UHFFFAOYSA-N
XLogP0.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of (4-methylpentylamino)methanesulfonic acid?
The IUPAC name of (4-methylpentylamino)methanesulfonic acid (CID 22721336) is (4-methylpentylamino)methanesulfonic acid.
What is the SMILES notation for (4-methylpentylamino)methanesulfonic acid?
The canonical SMILES for (4-methylpentylamino)methanesulfonic acid is CC(C)CCCNCS(=O)(=O)O.
What is the InChIKey of (4-methylpentylamino)methanesulfonic acid?
The InChIKey is NCNKWVDSURNKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-7(2)4-3-5-8-6-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11).
What are the key properties of (4-methylpentylamino)methanesulfonic acid?
(4-methylpentylamino)methanesulfonic acid has a molecular weight of 195.28 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpentylamino)methanesulfonic acid is sourced from PubChem (CID 22721336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).