methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine

C9H19NO3S — CID 89482580

IUPACmethanesulfonic acid;2-prop-2-enylpent-4-en-1-amine
SMILESC=CCC(CN)CC=C.CS(=O)(=O)O
InChIInChI=1S/C8H15N.CH4O3S/c1-3-5-8(7-9)6-4-2;1-5(2,3)4/h3-4,8H,1-2,5-7,9H2;1H3,(H,2,3,4)
InChIKeyOFDNIYULHNKCKG-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.22
Rot. Bonds5

About methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine

methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine (PubChem CID 89482580) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine.

Molecular Properties

Compound Namemethanesulfonic acid;2-prop-2-enylpent-4-en-1-amine
PubChem CID89482580
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Namemethanesulfonic acid;2-prop-2-enylpent-4-en-1-amine
SMILESC=CCC(CN)CC=C.CS(=O)(=O)O
InChIInChI=1S/C8H15N.CH4O3S/c1-3-5-8(7-9)6-4-2;1-5(2,3)4/h3-4,8H,1-2,5-7,9H2;1H3,(H,2,3,4)
InChIKeyOFDNIYULHNKCKG-UHFFFAOYSA-N
XLogP1.22
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine?
The IUPAC name of methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine (CID 89482580) is methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine.
What is the SMILES notation for methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine?
The canonical SMILES for methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine is C=CCC(CN)CC=C.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine?
The InChIKey is OFDNIYULHNKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.CH4O3S/c1-3-5-8(7-9)6-4-2;1-5(2,3)4/h3-4,8H,1-2,5-7,9H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine?
methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine has a molecular weight of 221.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-prop-2-enylpent-4-en-1-amine is sourced from PubChem (CID 89482580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).