5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran

C13H17ClO3S — CID 113422351

IUPAC5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)C(C)S(C)(=O)=O)ccc2O1
InChIInChI=1S/C13H17ClO3S/c1-8-6-11-7-10(4-5-12(11)17-8)13(14)9(2)18(3,15)16/h4-5,7-9,13H,6H2,1-3H3
InChIKeyOBVJVIABJWKDHB-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.72
Rot. Bonds3

About 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran

5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 113422351) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID113422351
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)C(C)S(C)(=O)=O)ccc2O1
InChIInChI=1S/C13H17ClO3S/c1-8-6-11-7-10(4-5-12(11)17-8)13(14)9(2)18(3,15)16/h4-5,7-9,13H,6H2,1-3H3
InChIKeyOBVJVIABJWKDHB-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 63436804
2-methyl-2,3-dihydro-1-benzofuran-5-sulfonyl fluoride
CID 165460112
5-[bromo-(2-methylcyclopropyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61096385
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61084642
5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 65100289
(1R)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-amine
CID 42129700
(1R)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 82758743
5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 79975169
5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 114753527
2-amino-2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 82605121
5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 55119762

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran (CID 113422351) is 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran is CC1Cc2cc(C(Cl)C(C)S(C)(=O)=O)ccc2O1.
What is the InChIKey of 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is OBVJVIABJWKDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-8-6-11-7-10(4-5-12(11)17-8)13(14)9(2)18(3,15)16/h4-5,7-9,13H,6H2,1-3H3.
What are the key properties of 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran?
5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 288.80 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2-methylsulfonylpropyl)-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 113422351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).