4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride

C13H17ClO3S — CID 43560231

IUPAC4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)ccc1OCC1CC1
InChIInChI=1S/C13H17ClO3S/c1-9(2)12-7-11(18(14,15)16)5-6-13(12)17-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyFDXYLLZLMYABKT-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.53
Rot. Bonds5

About 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride

4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride (PubChem CID 43560231) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
PubChem CID43560231
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)ccc1OCC1CC1
InChIInChI=1S/C13H17ClO3S/c1-9(2)12-7-11(18(14,15)16)5-6-13(12)17-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyFDXYLLZLMYABKT-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride (CID 43560231) is 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride is CC(C)c1cc(S(=O)(=O)Cl)ccc1OCC1CC1.
What is the InChIKey of 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is FDXYLLZLMYABKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-9(2)12-7-11(18(14,15)16)5-6-13(12)17-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 288.80 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 43560231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).