1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid

C18H34O6S2 — CID 88583193

IUPAC1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid
SMILESCC(CCCCCC1(S(=O)(=O)O)CC1)CCCCCC1(S(=O)(=O)O)CC1
InChIInChI=1S/C18H34O6S2/c1-16(8-4-2-6-10-17(12-13-17)25(19,20)21)9-5-3-7-11-18(14-15-18)26(22,23)24/h16H,2-15H2,1H3,(H,19,20,21)(H,22,23,24)
InChIKeyWMUCLBZMGAGVLH-UHFFFAOYSA-N
MW410.60 g/mol
LogP4.36
Rot. Bonds14

About 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid

1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid (PubChem CID 88583193) has the molecular formula C18H34O6S2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid.

Molecular Properties

Compound Name1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid
PubChem CID88583193
Molecular FormulaC18H34O6S2
Molecular Weight410.60 g/mol
Exact Mass410.18
IUPAC Name1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid
SMILESCC(CCCCCC1(S(=O)(=O)O)CC1)CCCCCC1(S(=O)(=O)O)CC1
InChIInChI=1S/C18H34O6S2/c1-16(8-4-2-6-10-17(12-13-17)25(19,20)21)9-5-3-7-11-18(14-15-18)26(22,23)24/h16H,2-15H2,1H3,(H,19,20,21)(H,22,23,24)
InChIKeyWMUCLBZMGAGVLH-UHFFFAOYSA-N
XLogP4.36
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(6-methylheptyl)cyclopropane-1-sulfonyl chloride
CID 165495714
1-non-8-enylcyclopropane-1-sulfonic acid
CID 22499269
1-(2-hydroxyethyl)cyclopropane-1-sulfonic acid
CID 88879313
1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
CID 87430218
3-methylhexane-1,6-disulfonic acid
CID 172692648
azane;4-methylhexadecane;sulfuric acid
CID 174730502
5-methyldodecan-1-ol;sulfuric acid
CID 87950603
11-methylhexadecan-1-ol;sulfuric acid
CID 87591913
10-methylhexadecan-1-ol;sulfuric acid
CID 87592711
10-methyltetradecan-2-ol;sulfuric acid
CID 87592713
2,6-dimethyldodecan-1-ol;sulfuric acid
CID 87950586
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid?
The IUPAC name of 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid (CID 88583193) is 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid.
What is the SMILES notation for 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid?
The canonical SMILES for 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid is CC(CCCCCC1(S(=O)(=O)O)CC1)CCCCCC1(S(=O)(=O)O)CC1.
What is the InChIKey of 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid?
The InChIKey is WMUCLBZMGAGVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6S2/c1-16(8-4-2-6-10-17(12-13-17)25(19,20)21)9-5-3-7-11-18(14-15-18)26(22,23)24/h16H,2-15H2,1H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid?
1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid has a molecular weight of 410.60 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid is sourced from PubChem (CID 88583193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).