5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid

C8H7ClO5S — CID 16771226

IUPAC5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H7ClO5S/c1-4-2-6(10)5(8(11)12)3-7(4)15(9,13)14/h2-3,10H,1H3,(H,11,12)
InChIKeyNYXCIPXHNVJEIO-UHFFFAOYSA-N
MW250.66 g/mol
LogP1.33
Rot. Bonds2

About 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid

5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid (PubChem CID 16771226) has the molecular formula C8H7ClO5S and a molecular weight of 250.66 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid
PubChem CID16771226
Molecular FormulaC8H7ClO5S
Molecular Weight250.66 g/mol
Exact Mass249.97
IUPAC Name5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(O)c(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H7ClO5S/c1-4-2-6(10)5(8(11)12)3-7(4)15(9,13)14/h2-3,10H,1H3,(H,11,12)
InChIKeyNYXCIPXHNVJEIO-UHFFFAOYSA-N
XLogP1.33
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid?
The IUPAC name of 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid (CID 16771226) is 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid is Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid?
The InChIKey is NYXCIPXHNVJEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO5S/c1-4-2-6(10)5(8(11)12)3-7(4)15(9,13)14/h2-3,10H,1H3,(H,11,12).
What are the key properties of 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid?
5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid has a molecular weight of 250.66 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 16771226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).