1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride

C9H10ClF3O2S — CID 87600883

IUPAC1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC(C(F)(F)F)C1(S(=O)(=O)Cl)C=CC=CC1
InChIInChI=1S/C9H10ClF3O2S/c1-7(9(11,12)13)8(16(10,14)15)5-3-2-4-6-8/h2-5,7H,6H2,1H3
InChIKeyGDCBGKLRJIBTHS-UHFFFAOYSA-N
MW274.69 g/mol
LogP3.01
Rot. Bonds2

About 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride

1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 87600883) has the molecular formula C9H10ClF3O2S and a molecular weight of 274.69 g/mol. Its IUPAC name is 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID87600883
Molecular FormulaC9H10ClF3O2S
Molecular Weight274.69 g/mol
Exact Mass274.00
IUPAC Name1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC(C(F)(F)F)C1(S(=O)(=O)Cl)C=CC=CC1
InChIInChI=1S/C9H10ClF3O2S/c1-7(9(11,12)13)8(16(10,14)15)5-3-2-4-6-8/h2-5,7H,6H2,1H3
InChIKeyGDCBGKLRJIBTHS-UHFFFAOYSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride (CID 87600883) is 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride is CC(C(F)(F)F)C1(S(=O)(=O)Cl)C=CC=CC1.
What is the InChIKey of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is GDCBGKLRJIBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3O2S/c1-7(9(11,12)13)8(16(10,14)15)5-3-2-4-6-8/h2-5,7H,6H2,1H3.
What are the key properties of 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride?
1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 274.69 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoropropan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 87600883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).