methyl 4-chlorosulfanyl-2-hydroxybenzoate

C8H7ClO3S — CID 87620166

IUPACmethyl 4-chlorosulfanyl-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(SCl)cc1O
InChIInChI=1S/C8H7ClO3S/c1-12-8(11)6-3-2-5(13-9)4-7(6)10/h2-4,10H,1H3
InChIKeyMQOONENKWQBCJG-UHFFFAOYSA-N
MW218.66 g/mol
LogP2.42
Rot. Bonds2

About methyl 4-chlorosulfanyl-2-hydroxybenzoate

methyl 4-chlorosulfanyl-2-hydroxybenzoate (PubChem CID 87620166) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is methyl 4-chlorosulfanyl-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-chlorosulfanyl-2-hydroxybenzoate
PubChem CID87620166
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Namemethyl 4-chlorosulfanyl-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(SCl)cc1O
InChIInChI=1S/C8H7ClO3S/c1-12-8(11)6-3-2-5(13-9)4-7(6)10/h2-4,10H,1H3
InChIKeyMQOONENKWQBCJG-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
CID 91879403
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
methyl 4-(diethylamino)-2-hydroxybenzoate
CID 18402115
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
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methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
methyl 4-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 83300739
methyl 2-hydroxy-4-sulfooxybenzoate
CID 102439908
methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
CID 169477870
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
methyl 2-hydroxy-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702194
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfanyl-2-hydroxybenzoate?
The IUPAC name of methyl 4-chlorosulfanyl-2-hydroxybenzoate (CID 87620166) is methyl 4-chlorosulfanyl-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-chlorosulfanyl-2-hydroxybenzoate?
The canonical SMILES for methyl 4-chlorosulfanyl-2-hydroxybenzoate is COC(=O)c1ccc(SCl)cc1O.
What is the InChIKey of methyl 4-chlorosulfanyl-2-hydroxybenzoate?
The InChIKey is MQOONENKWQBCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-12-8(11)6-3-2-5(13-9)4-7(6)10/h2-4,10H,1H3.
What are the key properties of methyl 4-chlorosulfanyl-2-hydroxybenzoate?
methyl 4-chlorosulfanyl-2-hydroxybenzoate has a molecular weight of 218.66 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfanyl-2-hydroxybenzoate is sourced from PubChem (CID 87620166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).