1-non-8-enylcyclopropane-1-sulfonic acid

C12H22O3S — CID 22499269

IUPAC1-non-8-enylcyclopropane-1-sulfonic acid
SMILESC=CCCCCCCCC1(S(=O)(=O)O)CC1
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-7-8-9-12(10-11-12)16(13,14)15/h2H,1,3-11H2,(H,13,14,15)
InChIKeyLGAVJTWXHSZCCZ-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.32
Rot. Bonds9

About 1-non-8-enylcyclopropane-1-sulfonic acid

1-non-8-enylcyclopropane-1-sulfonic acid (PubChem CID 22499269) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-non-8-enylcyclopropane-1-sulfonic acid.

Molecular Properties

Compound Name1-non-8-enylcyclopropane-1-sulfonic acid
PubChem CID22499269
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name1-non-8-enylcyclopropane-1-sulfonic acid
SMILESC=CCCCCCCCC1(S(=O)(=O)O)CC1
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-7-8-9-12(10-11-12)16(13,14)15/h2H,1,3-11H2,(H,13,14,15)
InChIKeyLGAVJTWXHSZCCZ-UHFFFAOYSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid
CID 88583193
tert-butylcarbamic acid;1-non-8-enylcyclopropane-1-sulfonamide
CID 69266724
tert-butyl-[(1-dec-9-enylcyclopropyl)sulfonylamino]carbamic acid
CID 69266327
potassium;hydride;1-prop-2-enylcyclopropane-1-sulfonic acid
CID 173007165
1-(2-hydroxyethyl)cyclopropane-1-sulfonic acid
CID 88879313
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
4-undec-10-enoxybutane-1-sulfonic acid
CID 151809612
(1-hept-6-enylcyclopropyl)methanol;[1-[5-(methylamino)pentyl]cyclopropyl]methanol
CID 142820170
2-ethenyl-N-(1-non-8-enylcyclopropyl)sulfonylcyclopropane-1-carboxamide;N-methyl-1-[(2-methylpropan-2-yl)oxy]ethenamine
CID 143643610
(2R)-2-dec-9-enyl-2-methyloxetane
CID 102038104
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922

Frequently Asked Questions

What is the IUPAC name of 1-non-8-enylcyclopropane-1-sulfonic acid?
The IUPAC name of 1-non-8-enylcyclopropane-1-sulfonic acid (CID 22499269) is 1-non-8-enylcyclopropane-1-sulfonic acid.
What is the SMILES notation for 1-non-8-enylcyclopropane-1-sulfonic acid?
The canonical SMILES for 1-non-8-enylcyclopropane-1-sulfonic acid is C=CCCCCCCCC1(S(=O)(=O)O)CC1.
What is the InChIKey of 1-non-8-enylcyclopropane-1-sulfonic acid?
The InChIKey is LGAVJTWXHSZCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-2-3-4-5-6-7-8-9-12(10-11-12)16(13,14)15/h2H,1,3-11H2,(H,13,14,15).
What are the key properties of 1-non-8-enylcyclopropane-1-sulfonic acid?
1-non-8-enylcyclopropane-1-sulfonic acid has a molecular weight of 246.37 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-non-8-enylcyclopropane-1-sulfonic acid is sourced from PubChem (CID 22499269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).