(5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate

C10H10Cl2O5S — CID 138675847

IUPAC(5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate
SMILESCOc1c(COC(C)=O)cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H10Cl2O5S/c1-6(13)17-5-7-3-8(11)4-9(10(7)16-2)18(12,14)15/h3-4H,5H2,1-2H3
InChIKeyZNXUDTJVQWYTDI-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.34
Rot. Bonds4

About (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate

(5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate (PubChem CID 138675847) has the molecular formula C10H10Cl2O5S and a molecular weight of 313.16 g/mol. Its IUPAC name is (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate.

Molecular Properties

Compound Name(5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate
PubChem CID138675847
Molecular FormulaC10H10Cl2O5S
Molecular Weight313.16 g/mol
Exact Mass311.96
IUPAC Name(5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate
SMILESCOc1c(COC(C)=O)cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H10Cl2O5S/c1-6(13)17-5-7-3-8(11)4-9(10(7)16-2)18(12,14)15/h3-4H,5H2,1-2H3
InChIKeyZNXUDTJVQWYTDI-UHFFFAOYSA-N
XLogP2.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-chloro-3-(chlorosulfonyl)-2-methoxybenzoate
CID 24226050
5-Chloro-2,3-dihydro-1-benzofuran-7-sulfonyl chloride
CID 75480629
ethyl 6-chloro-8-(chlorosulfonyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599472
6-Chloro-2-ethyl-2-(trifluoromethyl)chromene-8-sulfonyl chloride
CID 141098005
5-Chloro-2-methoxy-3-methylbenzenesulfonyl fluoride
CID 82292288
3-Chloro-2-fluoro-6-methoxy-5-methylbenzenesulfonyl chloride
CID 84713464
5-Chloro-4-fluoro-2-methoxy-3-methylbenzenesulfonyl chloride
CID 84713481
Methyl 5-chloro-3-(fluorosulfonyl)-2-methoxybenzoate
CID 165460507
5-Chloro-2,3-dihydro-1-benzofuran-7-sulfonyl fluoride
CID 165461315
[5-Chloro-2-(difluoromethoxy)-3-methylsulfonylphenyl]methanol
CID 172416139
Ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319550
5-Chloro-3-(5-chloro-2-methoxyphenyl)-2-methoxybenzenesulfonyl chloride
CID 56991953

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate?
The IUPAC name of (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate (CID 138675847) is (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate.
What is the SMILES notation for (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate?
The canonical SMILES for (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate is COc1c(COC(C)=O)cc(Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate?
The InChIKey is ZNXUDTJVQWYTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O5S/c1-6(13)17-5-7-3-8(11)4-9(10(7)16-2)18(12,14)15/h3-4H,5H2,1-2H3.
What are the key properties of (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate?
(5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate has a molecular weight of 313.16 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-chlorosulfonyl-2-methoxyphenyl)methyl acetate is sourced from PubChem (CID 138675847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).