3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid

C9H12O6S2 — CID 140522008

IUPAC3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCS(=O)(=O)C1(S(C)(=O)=O)C=C(C(=O)O)C=CC1
InChIInChI=1S/C9H12O6S2/c1-16(12,13)9(17(2,14)15)5-3-4-7(6-9)8(10)11/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyCDZNZKDBULYJGU-UHFFFAOYSA-N
MW280.32 g/mol
LogP-0.26
Rot. Bonds3

About 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid

3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 140522008) has the molecular formula C9H12O6S2 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID140522008
Molecular FormulaC9H12O6S2
Molecular Weight280.32 g/mol
Exact Mass280.01
IUPAC Name3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCS(=O)(=O)C1(S(C)(=O)=O)C=C(C(=O)O)C=CC1
InChIInChI=1S/C9H12O6S2/c1-16(12,13)9(17(2,14)15)5-3-4-7(6-9)8(10)11/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyCDZNZKDBULYJGU-UHFFFAOYSA-N
XLogP-0.26
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid (CID 140522008) is 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid is CS(=O)(=O)C1(S(C)(=O)=O)C=C(C(=O)O)C=CC1.
What is the InChIKey of 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is CDZNZKDBULYJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S2/c1-16(12,13)9(17(2,14)15)5-3-4-7(6-9)8(10)11/h3-4,6H,5H2,1-2H3,(H,10,11).
What are the key properties of 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid?
3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfonyl)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 140522008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).