2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol

C13H14O3S — CID 71197376

IUPAC2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol
SMILESCc1ccc(O)c(S(=O)(=O)C2C=CC=CC2)c1
InChIInChI=1S/C13H14O3S/c1-10-7-8-12(14)13(9-10)17(15,16)11-5-3-2-4-6-11/h2-5,7-9,11,14H,6H2,1H3
InChIKeyNSLCJWDASUOXEG-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.36
Rot. Bonds2

About 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol

2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol (PubChem CID 71197376) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol
PubChem CID71197376
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol
SMILESCc1ccc(O)c(S(=O)(=O)C2C=CC=CC2)c1
InChIInChI=1S/C13H14O3S/c1-10-7-8-12(14)13(9-10)17(15,16)11-5-3-2-4-6-11/h2-5,7-9,11,14H,6H2,1H3
InChIKeyNSLCJWDASUOXEG-UHFFFAOYSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol?
The IUPAC name of 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol (CID 71197376) is 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol is Cc1ccc(O)c(S(=O)(=O)C2C=CC=CC2)c1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol?
The InChIKey is NSLCJWDASUOXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-10-7-8-12(14)13(9-10)17(15,16)11-5-3-2-4-6-11/h2-5,7-9,11,14H,6H2,1H3.
What are the key properties of 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol?
2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol has a molecular weight of 250.32 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-ylsulfonyl-4-methylphenol is sourced from PubChem (CID 71197376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).