2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride

C10H13ClO3S2 — CID 84811999

IUPAC2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride
SMILESCOc1ccc(CCS(=O)(=O)Cl)c(SC)c1
InChIInChI=1S/C10H13ClO3S2/c1-14-9-4-3-8(10(7-9)15-2)5-6-16(11,12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyJEKTXCDHLUXYHM-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.53
Rot. Bonds5

About 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride

2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride (PubChem CID 84811999) has the molecular formula C10H13ClO3S2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride.

Molecular Properties

Compound Name2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride
PubChem CID84811999
Molecular FormulaC10H13ClO3S2
Molecular Weight280.80 g/mol
Exact Mass280.00
IUPAC Name2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride
SMILESCOc1ccc(CCS(=O)(=O)Cl)c(SC)c1
InChIInChI=1S/C10H13ClO3S2/c1-14-9-4-3-8(10(7-9)15-2)5-6-16(11,12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyJEKTXCDHLUXYHM-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-1-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylbenzene
CID 19370417
N-[(4-methoxy-2-methylsulfanylphenyl)methyl]-N-methylhydroxylamine
CID 84782925
2-(4-chloro-2-methoxyphenyl)ethanesulfonyl chloride
CID 83742577
2-(2-methoxy-4-methylphenyl)ethanesulfonyl chloride
CID 83726090
2-(4-methoxyphenoxy)ethanesulfonyl chloride
CID 54594527
2-(2-fluoro-3-methoxy-5-methylphenyl)ethanesulfonyl chloride
CID 84711712
1-(3-chloropropyl)-4-(difluoromethoxy)-2-methylsulfanylbenzene
CID 118848020
2-(2-fluoro-6-hydroxy-4-methoxyphenyl)ethanesulfonyl chloride
CID 84808465
2-(2-fluorophenyl)ethanesulfonyl chloride
CID 2759096
2-(5-methoxypyrimidin-2-yl)ethanesulfonyl chloride
CID 84798325
methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate
CID 86672795
2-(3,5-difluoro-2-hydroxy-4-methoxyphenyl)ethanesulfonyl chloride
CID 84813869

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride?
The IUPAC name of 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride (CID 84811999) is 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride.
What is the SMILES notation for 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride?
The canonical SMILES for 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride is COc1ccc(CCS(=O)(=O)Cl)c(SC)c1.
What is the InChIKey of 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride?
The InChIKey is JEKTXCDHLUXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S2/c1-14-9-4-3-8(10(7-9)15-2)5-6-16(11,12)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride?
2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride has a molecular weight of 280.80 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylsulfanylphenyl)ethanesulfonyl chloride is sourced from PubChem (CID 84811999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).