3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid

C22H42O3S — CID 58794620

IUPAC3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCC1C=CCCC1CCCS(=O)(=O)O
InChIInChI=1S/C22H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-17-13-14-18-22(21)19-15-20-26(23,24)25/h13,17,21-22H,2-12,14-16,18-20H2,1H3,(H,23,24,25)
InChIKeyTUVACMIYGGHTFF-UHFFFAOYSA-N
MW386.64 g/mol
LogP6.94
Rot. Bonds16

About 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid

3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid (PubChem CID 58794620) has the molecular formula C22H42O3S and a molecular weight of 386.64 g/mol. Its IUPAC name is 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid
PubChem CID58794620
Molecular FormulaC22H42O3S
Molecular Weight386.64 g/mol
Exact Mass386.29
IUPAC Name3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCC1C=CCCC1CCCS(=O)(=O)O
InChIInChI=1S/C22H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-17-13-14-18-22(21)19-15-20-26(23,24)25/h13,17,21-22H,2-12,14-16,18-20H2,1H3,(H,23,24,25)
InChIKeyTUVACMIYGGHTFF-UHFFFAOYSA-N
XLogP6.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.64
LogP ≤ 56.94
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

(6r,8s,z)-8-Methylundec-2-ene-6-sulfonothioic acid
CID 21776379
(4s,6r,z)-4-Methylundeca-1,9-diene-6-sulfonothioic acid
CID 21776380
4-Methylundeca-1,9-diene-6-sulfonic acid
CID 129887821
[(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid
CID 18598617
(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88511182
6-Fluoro-6-octadecylcyclohexa-2,4-diene-1-sulfonic acid
CID 88760712
(4R)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 154419763
(4S)-3-decyl-3-fluoro-4-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 154422840
1-(2-Methylcyclohex-3-en-1-yl)propane-2-sulfinic acid
CID 12481551
(z)-8-Methylundec-2-ene-6-sulfonic acid
CID 101161286
1-Decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
CID 151009563
4-Methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid
CID 18517309

Frequently Asked Questions

What is the IUPAC name of 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid (CID 58794620) is 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid is CCCCCCCCCCCCCC1C=CCCC1CCCS(=O)(=O)O.
What is the InChIKey of 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid?
The InChIKey is TUVACMIYGGHTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-17-13-14-18-22(21)19-15-20-26(23,24)25/h13,17,21-22H,2-12,14-16,18-20H2,1H3,(H,23,24,25).
What are the key properties of 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid?
3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid has a molecular weight of 386.64 g/mol, XLogP of 6.94, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tridecylcyclohex-3-en-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 58794620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).