3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid

C12H13ClO5S — CID 65458945

IUPAC3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC2CCC2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H13ClO5S/c13-19(16,17)11-6-9(12(14)15)4-5-10(11)18-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,15)
InChIKeyJOWFDASNSZUUJL-UHFFFAOYSA-N
MW304.75 g/mol
LogP2.49
Rot. Bonds5

About 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid

3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid (PubChem CID 65458945) has the molecular formula C12H13ClO5S and a molecular weight of 304.75 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
PubChem CID65458945
Molecular FormulaC12H13ClO5S
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Name3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC2CCC2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H13ClO5S/c13-19(16,17)11-6-9(12(14)15)4-5-10(11)18-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,15)
InChIKeyJOWFDASNSZUUJL-UHFFFAOYSA-N
XLogP2.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
3-(cyclobutylmethoxy)-4-methylbenzoic acid
CID 65458690
4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
CID 62386977
3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
CID 82909826
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
2,5-dichloro-4-(cyclobutylmethoxy)benzenesulfonyl chloride
CID 65458261
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
CID 82910320

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid (CID 65458945) is 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid is O=C(O)c1ccc(OCC2CCC2)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid?
The InChIKey is JOWFDASNSZUUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5S/c13-19(16,17)11-6-9(12(14)15)4-5-10(11)18-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,15).
What are the key properties of 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid?
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid has a molecular weight of 304.75 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid is sourced from PubChem (CID 65458945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).