1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride

C15H25ClO2S — CID 21401940

IUPAC1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC(C)C1=CC(C(C)C)(S(=O)(=O)Cl)CC(C(C)C)=C1
InChIInChI=1S/C15H25ClO2S/c1-10(2)13-7-14(11(3)4)9-15(8-13,12(5)6)19(16,17)18/h7-8,10-12H,9H2,1-6H3
InChIKeySXMWDTWQNGSLAH-UHFFFAOYSA-N
MW304.88 g/mol
LogP4.52
Rot. Bonds4

About 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride

1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 21401940) has the molecular formula C15H25ClO2S and a molecular weight of 304.88 g/mol. Its IUPAC name is 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID21401940
Molecular FormulaC15H25ClO2S
Molecular Weight304.88 g/mol
Exact Mass304.13
IUPAC Name1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride
SMILESCC(C)C1=CC(C(C)C)(S(=O)(=O)Cl)CC(C(C)C)=C1
InChIInChI=1S/C15H25ClO2S/c1-10(2)13-7-14(11(3)4)9-15(8-13,12(5)6)19(16,17)18/h7-8,10-12H,9H2,1-6H3
InChIKeySXMWDTWQNGSLAH-UHFFFAOYSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.88
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride (CID 21401940) is 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride is CC(C)C1=CC(C(C)C)(S(=O)(=O)Cl)CC(C(C)C)=C1.
What is the InChIKey of 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is SXMWDTWQNGSLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClO2S/c1-10(2)13-7-14(11(3)4)9-15(8-13,12(5)6)19(16,17)18/h7-8,10-12H,9H2,1-6H3.
What are the key properties of 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride?
1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 304.88 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tri(propan-2-yl)cyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 21401940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).