3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid

C10H11ClO6S — CID 43145264

IUPAC3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H11ClO6S/c1-16-4-5-17-8-3-2-7(10(12)13)6-9(8)18(11,14)15/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyLXXKPHAOSWAFRQ-UHFFFAOYSA-N
MW294.71 g/mol
LogP1.34
Rot. Bonds6

About 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid

3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid (PubChem CID 43145264) has the molecular formula C10H11ClO6S and a molecular weight of 294.71 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
PubChem CID43145264
Molecular FormulaC10H11ClO6S
Molecular Weight294.71 g/mol
Exact Mass294.00
IUPAC Name3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H11ClO6S/c1-16-4-5-17-8-3-2-7(10(12)13)6-9(8)18(11,14)15/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyLXXKPHAOSWAFRQ-UHFFFAOYSA-N
XLogP1.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
CID 82909826
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
CID 82910320
3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 82913683
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
5-chloro-2-(4-methoxybutoxy)benzenesulfonyl chloride
CID 104647311
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945
2-(2-methoxyethoxy)benzenesulfonyl chloride
CID 75466193

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid (CID 43145264) is 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid is COCCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid?
The InChIKey is LXXKPHAOSWAFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO6S/c1-16-4-5-17-8-3-2-7(10(12)13)6-9(8)18(11,14)15/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid?
3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid has a molecular weight of 294.71 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 43145264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).