methyl 5-chlorosulfonyl-2-hydroxybenzoate

C8H7ClO5S — CID 12581955

IUPACmethyl 5-chlorosulfonyl-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)ccc1O
InChIInChI=1S/C8H7ClO5S/c1-14-8(11)6-4-5(15(9,12)13)2-3-7(6)10/h2-4,10H,1H3
InChIKeyJCUQSWVHGVRETC-UHFFFAOYSA-N
MW250.66 g/mol
LogP1.11
Rot. Bonds2

About methyl 5-chlorosulfonyl-2-hydroxybenzoate

methyl 5-chlorosulfonyl-2-hydroxybenzoate (PubChem CID 12581955) has the molecular formula C8H7ClO5S and a molecular weight of 250.66 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-2-hydroxybenzoate
PubChem CID12581955
Molecular FormulaC8H7ClO5S
Molecular Weight250.66 g/mol
Exact Mass249.97
IUPAC Namemethyl 5-chlorosulfonyl-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)ccc1O
InChIInChI=1S/C8H7ClO5S/c1-14-8(11)6-4-5(15(9,12)13)2-3-7(6)10/h2-4,10H,1H3
InChIKeyJCUQSWVHGVRETC-UHFFFAOYSA-N
XLogP1.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-2-hydroxybenzoate?
The IUPAC name of methyl 5-chlorosulfonyl-2-hydroxybenzoate (CID 12581955) is methyl 5-chlorosulfonyl-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-chlorosulfonyl-2-hydroxybenzoate?
The canonical SMILES for methyl 5-chlorosulfonyl-2-hydroxybenzoate is COC(=O)c1cc(S(=O)(=O)Cl)ccc1O.
What is the InChIKey of methyl 5-chlorosulfonyl-2-hydroxybenzoate?
The InChIKey is JCUQSWVHGVRETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO5S/c1-14-8(11)6-4-5(15(9,12)13)2-3-7(6)10/h2-4,10H,1H3.
What are the key properties of methyl 5-chlorosulfonyl-2-hydroxybenzoate?
methyl 5-chlorosulfonyl-2-hydroxybenzoate has a molecular weight of 250.66 g/mol, XLogP of 1.11, 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-hydroxybenzoate is sourced from PubChem (CID 12581955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).