2-dodecylcyclohexa-2,4-diene-1-sulfonic acid

C18H32O3S — CID 57026505

IUPAC2-dodecylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCC1=CC=CCC1S(=O)(=O)O
InChIInChI=1S/C18H32O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15,18H,2-11,14,16H2,1H3,(H,19,20,21)
InChIKeyMEKBFXSWVYUISE-UHFFFAOYSA-N
MW328.52 g/mol
LogP5.44
Rot. Bonds12

About 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid

2-dodecylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 57026505) has the molecular formula C18H32O3S and a molecular weight of 328.52 g/mol. Its IUPAC name is 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name2-dodecylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID57026505
Molecular FormulaC18H32O3S
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Name2-dodecylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCC1=CC=CCC1S(=O)(=O)O
InChIInChI=1S/C18H32O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15,18H,2-11,14,16H2,1H3,(H,19,20,21)
InChIKeyMEKBFXSWVYUISE-UHFFFAOYSA-N
XLogP5.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid (CID 57026505) is 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid is CCCCCCCCCCCCC1=CC=CCC1S(=O)(=O)O.
What is the InChIKey of 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is MEKBFXSWVYUISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15,18H,2-11,14,16H2,1H3,(H,19,20,21).
What are the key properties of 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid?
2-dodecylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 328.52 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 57026505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).