4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid

C7H10O3S — CID 175808045

IUPAC4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILES[2H]C1(C)C=CC(S(=O)(=O)O)=CC1
InChIInChI=1S/C7H10O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2,4-6H,3H2,1H3,(H,8,9,10)/i6D
InChIKeyXDMAYSFUAQSJDK-RAMDWTOOSA-N
MW175.23 g/mol
LogP1.35
Rot. Bonds1

About 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid

4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 175808045) has the molecular formula C7H10O3S and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID175808045
Molecular FormulaC7H10O3S
Molecular Weight175.23 g/mol
Exact Mass175.04
IUPAC Name4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid
SMILES[2H]C1(C)C=CC(S(=O)(=O)O)=CC1
InChIInChI=1S/C7H10O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2,4-6H,3H2,1H3,(H,8,9,10)/i6D
InChIKeyXDMAYSFUAQSJDK-RAMDWTOOSA-N
XLogP1.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane
CID 158241854
cyclohexa-1,5-diene-1-sulfonic acid
CID 18798212
2H-thiopyran-4-sulfonic acid;hydrochloride
CID 174898205
23-[(E)-2-(4-methylcycloocta-1,5,7-trien-1-yl)ethenyl]-25,26,27,28-tetraoxopentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene-5,11,17-trisulfonic acid
CID 161099972
4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid
CID 88598414
3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid
CID 18374249
4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
CID 86741867
3-methyl-1-(3-methylcyclobuten-1-yl)sulfonylcyclobutene
CID 141000803
(8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid
CID 174025780
4-bromocyclohexa-2,4-diene-1-sulfonic acid
CID 163532712
4-methylsulfonylcyclohexa-1,5-dien-1-ol
CID 154518025
5-methyl-3-(4-methylphenyl)-2-(4-methylsulfonylcyclohexa-2,4-dien-1-yl)-1,5-dihydropyrazole
CID 71129863

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid (CID 175808045) is 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid is [2H]C1(C)C=CC(S(=O)(=O)O)=CC1.
What is the InChIKey of 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is XDMAYSFUAQSJDK-RAMDWTOOSA-N. The full InChI is InChI=1S/C7H10O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2,4-6H,3H2,1H3,(H,8,9,10)/i6D.
What are the key properties of 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid?
4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 175.23 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 175808045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).