methanesulfonic acid;1-pentyl-3-propylpyrrole

C13H25NO3S — CID 175874652

IUPACmethanesulfonic acid;1-pentyl-3-propylpyrrole
SMILESCCCCCn1ccc(CCC)c1.CS(=O)(=O)O
InChIInChI=1S/C12H21N.CH4O3S/c1-3-5-6-9-13-10-8-12(11-13)7-4-2;1-5(2,3)4/h8,10-11H,3-7,9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBJTWZPRHFILQAA-UHFFFAOYSA-N
MW275.41 g/mol
LogP3.13
Rot. Bonds6

About methanesulfonic acid;1-pentyl-3-propylpyrrole

methanesulfonic acid;1-pentyl-3-propylpyrrole (PubChem CID 175874652) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is methanesulfonic acid;1-pentyl-3-propylpyrrole.

Molecular Properties

Compound Namemethanesulfonic acid;1-pentyl-3-propylpyrrole
PubChem CID175874652
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Namemethanesulfonic acid;1-pentyl-3-propylpyrrole
SMILESCCCCCn1ccc(CCC)c1.CS(=O)(=O)O
InChIInChI=1S/C12H21N.CH4O3S/c1-3-5-6-9-13-10-8-12(11-13)7-4-2;1-5(2,3)4/h8,10-11H,3-7,9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBJTWZPRHFILQAA-UHFFFAOYSA-N
XLogP3.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

3-propyl-1-undecylpyrrole;hydrochloride
CID 175874758
3-butyl-1-nonylpyrrole;trifluoromethanesulfonic acid
CID 175875008
1-dodecyl-3-propylpyrrole;formonitrile
CID 175849627
1,3-dibutylpyrrole;trifluoromethanesulfonic acid
CID 175875115
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
CID 66404098
(1-heptylpyrrol-3-yl)methanol
CID 66399953
1,3-dibutylpyrrole;hydrochloride
CID 175874933
(Z)-N'-[12-[3-(12-bromododecyl)pyrrol-1-yl]dodecyl]-N-tridecylethene-1,2-diamine
CID 130424625
3-dodecyl-1-ethylpyrrole
CID 66960014
[1-(3-methylsulfonylpropyl)pyrrol-3-yl]methanol
CID 66400171
1-butyl-4-propylpyridin-1-ium;methanesulfonic acid
CID 175583763
methyl 1-tetradecylpyrrole-3-carboxylate
CID 155368040

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-pentyl-3-propylpyrrole?
The IUPAC name of methanesulfonic acid;1-pentyl-3-propylpyrrole (CID 175874652) is methanesulfonic acid;1-pentyl-3-propylpyrrole.
What is the SMILES notation for methanesulfonic acid;1-pentyl-3-propylpyrrole?
The canonical SMILES for methanesulfonic acid;1-pentyl-3-propylpyrrole is CCCCCn1ccc(CCC)c1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-pentyl-3-propylpyrrole?
The InChIKey is BJTWZPRHFILQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N.CH4O3S/c1-3-5-6-9-13-10-8-12(11-13)7-4-2;1-5(2,3)4/h8,10-11H,3-7,9H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-pentyl-3-propylpyrrole?
methanesulfonic acid;1-pentyl-3-propylpyrrole has a molecular weight of 275.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-pentyl-3-propylpyrrole is sourced from PubChem (CID 175874652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).