methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate

C9H9ClO5S — CID 87968213

IUPACmethyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1O
InChIInChI=1S/C9H9ClO5S/c1-5-3-6(16(10,13)14)4-7(8(5)11)9(12)15-2/h3-4,11H,1-2H3
InChIKeyIYEAQLVMMNAUTR-UHFFFAOYSA-N
MW264.69 g/mol
LogP1.41
Rot. Bonds2

About methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate

methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate (PubChem CID 87968213) has the molecular formula C9H9ClO5S and a molecular weight of 264.69 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
PubChem CID87968213
Molecular FormulaC9H9ClO5S
Molecular Weight264.69 g/mol
Exact Mass263.99
IUPAC Namemethyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1O
InChIInChI=1S/C9H9ClO5S/c1-5-3-6(16(10,13)14)4-7(8(5)11)9(12)15-2/h3-4,11H,1-2H3
InChIKeyIYEAQLVMMNAUTR-UHFFFAOYSA-N
XLogP1.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
5-chlorosulfonyl-2-hydroxy-3-methylbenzoic acid
CID 16778297
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
4-hydroxy-3,5-dimethylbenzenesulfonyl chloride
CID 15710042
methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 106751284
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
CID 86075086
3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
CID 65367984
methyl 5-chloro-2-hydroxy-3-methylbenzoate;methyl 2-hydroxy-3-methylbenzoate
CID 160734201
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063

Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate?
The IUPAC name of methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate (CID 87968213) is methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate?
The canonical SMILES for methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate is COC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1O.
What is the InChIKey of methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate?
The InChIKey is IYEAQLVMMNAUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO5S/c1-5-3-6(16(10,13)14)4-7(8(5)11)9(12)15-2/h3-4,11H,1-2H3.
What are the key properties of methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate?
methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate has a molecular weight of 264.69 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 87968213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).