5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride

C8H9ClO5S — CID 134424202

IUPAC5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H9ClO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4,8,10-11H,1H3
InChIKeySKXSKYJPSXODTN-UHFFFAOYSA-N
MW252.67 g/mol
LogP0.61
Rot. Bonds3

About 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride

5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride (PubChem CID 134424202) has the molecular formula C8H9ClO5S and a molecular weight of 252.67 g/mol. Its IUPAC name is 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride
PubChem CID134424202
Molecular FormulaC8H9ClO5S
Molecular Weight252.67 g/mol
Exact Mass251.99
IUPAC Name5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H9ClO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4,8,10-11H,1H3
InChIKeySKXSKYJPSXODTN-UHFFFAOYSA-N
XLogP0.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[amino(methylsulfonyl)methyl]-2-methoxybenzenesulfonyl chloride
CID 20848493
5-[1-(difluoromethylsulfonylamino)ethyl]-2-methoxybenzenesulfonyl chloride
CID 66243261
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
5-[1-(butanoylamino)ethyl]-2-methoxybenzenesulfonyl chloride
CID 66241609
5-(2-fluoropropan-2-yl)-2-methoxybenzenesulfonyl chloride
CID 84711706
2-methoxy-5-(trifluoromethylsulfonyl)benzenesulfonyl chloride
CID 62499252
2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride
CID 53399143
2-methoxy-5-(2-oxopropyl)benzenesulfonyl chloride
CID 13106258
5-(2-chloroethyl)-2-methoxybenzenesulfonyl chloride
CID 18700405
2,4-dimethoxy-5-propan-2-ylsulfonylbenzenesulfonyl chloride
CID 13179810
2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117399322
5-(4-cyanophenyl)-2-methoxybenzenesulfonyl chloride
CID 54293820

Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride (CID 134424202) is 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride is COc1ccc(C(O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride?
The InChIKey is SKXSKYJPSXODTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4,8,10-11H,1H3.
What are the key properties of 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride?
5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride has a molecular weight of 252.67 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 134424202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).