methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate

C9H11ClO4S — CID 138718375

IUPACmethyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate
SMILESCOc1c(CO)cc(Cl)cc1S(=O)OC
InChIInChI=1S/C9H11ClO4S/c1-13-9-6(5-11)3-7(10)4-8(9)15(12)14-2/h3-4,11H,5H2,1-2H3
InChIKeyHWCJSSNENUPCHR-UHFFFAOYSA-N
MW250.70 g/mol
LogP1.51
Rot. Bonds4

About methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate

methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate (PubChem CID 138718375) has the molecular formula C9H11ClO4S and a molecular weight of 250.70 g/mol. Its IUPAC name is methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate.

Molecular Properties

Compound Namemethyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate
PubChem CID138718375
Molecular FormulaC9H11ClO4S
Molecular Weight250.70 g/mol
Exact Mass250.01
IUPAC Namemethyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate
SMILESCOc1c(CO)cc(Cl)cc1S(=O)OC
InChIInChI=1S/C9H11ClO4S/c1-13-9-6(5-11)3-7(10)4-8(9)15(12)14-2/h3-4,11H,5H2,1-2H3
InChIKeyHWCJSSNENUPCHR-UHFFFAOYSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65729207
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 65738210
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65743646
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
5-chloro-N-(2,2-difluoroethyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 115409024
5-chloro-N-(2,2-difluoroethyl)-3-(hydroxymethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 116318834
2-Chloro-4-(hydroxymethyl)-5-methoxybenzene-1-sulfonyl fluoride
CID 165477328
[5-Chloro-2-(difluoromethoxy)-3-methylsulfonylphenyl]methanol
CID 172416139
5-Chloro-2-hydroxy-3-pentylbenzenesulfonic acid
CID 54069175
5-Chloro-3-(5-chloro-2-methoxyphenyl)-2-methoxybenzenesulfonyl chloride
CID 56991953

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate?
The IUPAC name of methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate (CID 138718375) is methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate.
What is the SMILES notation for methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate?
The canonical SMILES for methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate is COc1c(CO)cc(Cl)cc1S(=O)OC.
What is the InChIKey of methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate?
The InChIKey is HWCJSSNENUPCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO4S/c1-13-9-6(5-11)3-7(10)4-8(9)15(12)14-2/h3-4,11H,5H2,1-2H3.
What are the key properties of methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate?
methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate has a molecular weight of 250.70 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate is sourced from PubChem (CID 138718375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).