3-chloro-4-propan-2-ylbenzenesulfonyl chloride

C9H10Cl2O2S — CID 84707899

IUPAC3-chloro-4-propan-2-ylbenzenesulfonyl chloride
SMILESCC(C)c1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C9H10Cl2O2S/c1-6(2)8-4-3-7(5-9(8)10)14(11,12)13/h3-6H,1-2H3
InChIKeyNSRXBNMTRVTHNY-UHFFFAOYSA-N
MW253.15 g/mol
LogP3.39
Rot. Bonds2

About 3-chloro-4-propan-2-ylbenzenesulfonyl chloride

3-chloro-4-propan-2-ylbenzenesulfonyl chloride (PubChem CID 84707899) has the molecular formula C9H10Cl2O2S and a molecular weight of 253.15 g/mol. Its IUPAC name is 3-chloro-4-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-propan-2-ylbenzenesulfonyl chloride
PubChem CID84707899
Molecular FormulaC9H10Cl2O2S
Molecular Weight253.15 g/mol
Exact Mass251.98
IUPAC Name3-chloro-4-propan-2-ylbenzenesulfonyl chloride
SMILESCC(C)c1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C9H10Cl2O2S/c1-6(2)8-4-3-7(5-9(8)10)14(11,12)13/h3-6H,1-2H3
InChIKeyNSRXBNMTRVTHNY-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-propan-2-ylbenzenesulfonyl chloride (CID 84707899) is 3-chloro-4-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-propan-2-ylbenzenesulfonyl chloride is CC(C)c1ccc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3-chloro-4-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is NSRXBNMTRVTHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2S/c1-6(2)8-4-3-7(5-9(8)10)14(11,12)13/h3-6H,1-2H3.
What are the key properties of 3-chloro-4-propan-2-ylbenzenesulfonyl chloride?
3-chloro-4-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 253.15 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 84707899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).