2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride

C12H17ClO5S2 — CID 106722837

IUPAC2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
SMILESCc1cc(OCCS(=O)(=O)C(C)C)ccc1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClO5S2/c1-9(2)19(14,15)7-6-18-11-4-5-12(10(3)8-11)20(13,16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyHFCBFRPXNXZRAF-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.12
Rot. Bonds6

About 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride

2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride (PubChem CID 106722837) has the molecular formula C12H17ClO5S2 and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
PubChem CID106722837
Molecular FormulaC12H17ClO5S2
Molecular Weight340.85 g/mol
Exact Mass340.02
IUPAC Name2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
SMILESCc1cc(OCCS(=O)(=O)C(C)C)ccc1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClO5S2/c1-9(2)19(14,15)7-6-18-11-4-5-12(10(3)8-11)20(13,16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyHFCBFRPXNXZRAF-UHFFFAOYSA-N
XLogP2.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721630
4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride
CID 81106046
4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 98644091
2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 106722847
2-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
CID 64554785
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
CID 82911652
2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326282
2-chloro-4-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721688
4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride
CID 82915922
2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride
CID 43436473
4-chloro-1-methyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732640
4-[(2-chlorophenyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 60725527

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride (CID 106722837) is 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride is Cc1cc(OCCS(=O)(=O)C(C)C)ccc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride?
The InChIKey is HFCBFRPXNXZRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO5S2/c1-9(2)19(14,15)7-6-18-11-4-5-12(10(3)8-11)20(13,16)17/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride?
2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride has a molecular weight of 340.85 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 106722837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).