1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene

C16H17ClO2S — CID 52949552

IUPAC1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H17ClO2S/c1-16(2,3)12-8-10-13(11-9-12)20(18,19)15-7-5-4-6-14(15)17/h4-11H,1-3H3
InChIKeyBLHJWSZXZQFHBP-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.47
Rot. Bonds2

About 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene

1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene (PubChem CID 52949552) has the molecular formula C16H17ClO2S and a molecular weight of 308.83 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene
PubChem CID52949552
Molecular FormulaC16H17ClO2S
Molecular Weight308.83 g/mol
Exact Mass308.06
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H17ClO2S/c1-16(2,3)12-8-10-13(11-9-12)20(18,19)15-7-5-4-6-14(15)17/h4-11H,1-3H3
InChIKeyBLHJWSZXZQFHBP-UHFFFAOYSA-N
XLogP4.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene (CID 52949552) is 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene is CC(C)(C)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene?
The InChIKey is BLHJWSZXZQFHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S/c1-16(2,3)12-8-10-13(11-9-12)20(18,19)15-7-5-4-6-14(15)17/h4-11H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene?
1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene has a molecular weight of 308.83 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene is sourced from PubChem (CID 52949552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).