5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid

C11H13ClO7S2 — CID 63190979

IUPAC5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
SMILESCS(=O)(=O)CCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C11H13ClO7S2/c1-20(15,16)6-2-5-19-10-4-3-8(21(12,17)18)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyZYTKRGGDANHUDA-UHFFFAOYSA-N
MW356.81 g/mol
LogP1.13
Rot. Bonds7

About 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid

5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid (PubChem CID 63190979) has the molecular formula C11H13ClO7S2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
PubChem CID63190979
Molecular FormulaC11H13ClO7S2
Molecular Weight356.81 g/mol
Exact Mass355.98
IUPAC Name5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
SMILESCS(=O)(=O)CCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C11H13ClO7S2/c1-20(15,16)6-2-5-19-10-4-3-8(21(12,17)18)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyZYTKRGGDANHUDA-UHFFFAOYSA-N
XLogP1.13
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid
CID 82910318
5-amino-2-(3-methylsulfonylpropoxy)benzamide
CID 106956095
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587
2-(4-bromobutoxy)-5-sulfobenzoic acid
CID 139648923
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 78925927
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid?
The IUPAC name of 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid (CID 63190979) is 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid.
What is the SMILES notation for 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid?
The canonical SMILES for 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid is CS(=O)(=O)CCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid?
The InChIKey is ZYTKRGGDANHUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO7S2/c1-20(15,16)6-2-5-19-10-4-3-8(21(12,17)18)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid?
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid has a molecular weight of 356.81 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid is sourced from PubChem (CID 63190979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).