2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride

C15H21ClO4S — CID 64999700

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride
SMILESCCC(COc1cccc2c1OC(C)(C)C2)CS(=O)(=O)Cl
InChIInChI=1S/C15H21ClO4S/c1-4-11(10-21(16,17)18)9-19-13-7-5-6-12-8-15(2,3)20-14(12)13/h5-7,11H,4,8-10H2,1-3H3
InChIKeyVVQBCWHNTZWDPF-UHFFFAOYSA-N
MW332.85 g/mol
LogP3.37
Rot. Bonds6

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride (PubChem CID 64999700) has the molecular formula C15H21ClO4S and a molecular weight of 332.85 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride
PubChem CID64999700
Molecular FormulaC15H21ClO4S
Molecular Weight332.85 g/mol
Exact Mass332.08
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride
SMILESCCC(COc1cccc2c1OC(C)(C)C2)CS(=O)(=O)Cl
InChIInChI=1S/C15H21ClO4S/c1-4-11(10-21(16,17)18)9-19-13-7-5-6-12-8-15(2,3)20-14(12)13/h5-7,11H,4,8-10H2,1-3H3
InChIKeyVVQBCWHNTZWDPF-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[di(propan-2-yl)amino]propan-2-ol
CID 101171640
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol
CID 82850589
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]propane-2-sulfonamide
CID 90578736
2-amino-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propan-1-ol
CID 64804801
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
1-cyclopropyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-ethylethanamine
CID 63914242
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylhexan-3-amine
CID 106800682
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-ethyl-1,3,4-oxadiazole
CID 138998581
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butanamide
CID 62901438

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride (CID 64999700) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride is CCC(COc1cccc2c1OC(C)(C)C2)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride?
The InChIKey is VVQBCWHNTZWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4S/c1-4-11(10-21(16,17)18)9-19-13-7-5-6-12-8-15(2,3)20-14(12)13/h5-7,11H,4,8-10H2,1-3H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride has a molecular weight of 332.85 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride is sourced from PubChem (CID 64999700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).