2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid

C14H16O5S2 — CID 175463401

IUPAC2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1(C)C=CC(S(=O)(=O)O)=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H16O5S2/c1-14(2)9-8-12(21(17,18)19)13(10-14)20(15,16)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,17,18,19)
InChIKeyOPDKPXADWARTPA-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.55
Rot. Bonds3

About 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid

2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 175463401) has the molecular formula C14H16O5S2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID175463401
Molecular FormulaC14H16O5S2
Molecular Weight328.41 g/mol
Exact Mass328.04
IUPAC Name2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCC1(C)C=CC(S(=O)(=O)O)=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H16O5S2/c1-14(2)9-8-12(21(17,18)19)13(10-14)20(15,16)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,17,18,19)
InChIKeyOPDKPXADWARTPA-UHFFFAOYSA-N
XLogP2.55
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenyl t-butyl sulfone
CID 138142
1,1'-(2-Butene-1,2-diyldisulfonyl)dibenzene
CID 886377
1-Tert-butylsulfanyl-2-tert-butylsulfonylbenzene
CID 778812
((1-(Phenylsulfonyl)butyl)sulfonyl)benzene
CID 363330
4,4'-Thiodibenzenesulfonic acid
CID 409137
Sulfone, hexyl phenyl
CID 555118
(Pentylsulfonyl)-benzene
CID 11063755
(Isopropenylsulfonyl)benzene
CID 361161
Benzene, [(1,2-dimethyl-1-propenyl)sulfonyl]-
CID 535315
[(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene
CID 10911202
2-(Phenylsulfonyl)-1,3-cyclohexadiene
CID 10955085
2-Phenylsulfonylbut-2-ene
CID 11041679

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid (CID 175463401) is 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid is CC1(C)C=CC(S(=O)(=O)O)=C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is OPDKPXADWARTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S2/c1-14(2)9-8-12(21(17,18)19)13(10-14)20(15,16)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid?
2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 328.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 175463401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).