5-tert-butyl-2-propoxybenzenesulfonyl chloride

C13H19ClO3S — CID 2757334

IUPAC5-tert-butyl-2-propoxybenzenesulfonyl chloride
SMILESCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H19ClO3S/c1-5-8-17-11-7-6-10(13(2,3)4)9-12(11)18(14,15)16/h6-7,9H,5,8H2,1-4H3
InChIKeyGMILGTOTIRSNBL-UHFFFAOYSA-N
MW290.81 g/mol
LogP3.70
Rot. Bonds4

About 5-tert-butyl-2-propoxybenzenesulfonyl chloride

5-tert-butyl-2-propoxybenzenesulfonyl chloride (PubChem CID 2757334) has the molecular formula C13H19ClO3S and a molecular weight of 290.81 g/mol. Its IUPAC name is 5-tert-butyl-2-propoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-tert-butyl-2-propoxybenzenesulfonyl chloride
PubChem CID2757334
Molecular FormulaC13H19ClO3S
Molecular Weight290.81 g/mol
Exact Mass290.07
IUPAC Name5-tert-butyl-2-propoxybenzenesulfonyl chloride
SMILESCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H19ClO3S/c1-5-8-17-11-7-6-10(13(2,3)4)9-12(11)18(14,15)16/h6-7,9H,5,8H2,1-4H3
InChIKeyGMILGTOTIRSNBL-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 86184522
5-tert-butyl-N-cyclobutyl-2-propoxybenzenesulfonamide
CID 172893941
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 22564642
2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
CID 65094135
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
5-tert-butyl-N-methyl-2-propoxyaniline
CID 82264393
5-chloro-2-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 62104796
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-propoxybenzenesulfonyl chloride?
The IUPAC name of 5-tert-butyl-2-propoxybenzenesulfonyl chloride (CID 2757334) is 5-tert-butyl-2-propoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-tert-butyl-2-propoxybenzenesulfonyl chloride?
The canonical SMILES for 5-tert-butyl-2-propoxybenzenesulfonyl chloride is CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-tert-butyl-2-propoxybenzenesulfonyl chloride?
The InChIKey is GMILGTOTIRSNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3S/c1-5-8-17-11-7-6-10(13(2,3)4)9-12(11)18(14,15)16/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 5-tert-butyl-2-propoxybenzenesulfonyl chloride?
5-tert-butyl-2-propoxybenzenesulfonyl chloride has a molecular weight of 290.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-propoxybenzenesulfonyl chloride is sourced from PubChem (CID 2757334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).