5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

C8H11IO3S — CID 150104265

IUPAC5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1C(I)=CC=CC1(C)S(=O)(=O)O
InChIInChI=1S/C8H11IO3S/c1-6-7(9)4-3-5-8(6,2)13(10,11)12/h3-6H,1-2H3,(H,10,11,12)
InChIKeyDVXFCLLNSFXZLW-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.16
Rot. Bonds1

About 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 150104265) has the molecular formula C8H11IO3S and a molecular weight of 314.14 g/mol. Its IUPAC name is 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID150104265
Molecular FormulaC8H11IO3S
Molecular Weight314.14 g/mol
Exact Mass313.95
IUPAC Name5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1C(I)=CC=CC1(C)S(=O)(=O)O
InChIInChI=1S/C8H11IO3S/c1-6-7(9)4-3-5-8(6,2)13(10,11)12/h3-6H,1-2H3,(H,10,11,12)
InChIKeyDVXFCLLNSFXZLW-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid
CID 175815721
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate
CID 175360315
5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
CID 151419917
1-(5-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylpiperidin-4-one
CID 141409787
5-amino-5,6-dimethylcyclohexa-1,3-dien-1-ol
CID 67535998
5-[(E)-but-1-enyl]-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-2,4-diene-1-sulfonic acid
CID 87951931
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
1,6-dihydroxy-5-propan-2-ylcyclohexa-2,4-diene-1-sulfonic acid
CID 88515897
1,6-dihydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 139603557
6-ethyl-2,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 175274217
5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride
CID 173295029

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 150104265) is 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is CC1C(I)=CC=CC1(C)S(=O)(=O)O.
What is the InChIKey of 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is DVXFCLLNSFXZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IO3S/c1-6-7(9)4-3-5-8(6,2)13(10,11)12/h3-6H,1-2H3,(H,10,11,12).
What are the key properties of 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 314.14 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 150104265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).