3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid

C12H13ClO5S — CID 114471834

IUPAC3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
SMILESC=C(C)CCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13ClO5S/c1-8(2)5-6-18-10-4-3-9(12(14)15)7-11(10)19(13,16)17/h3-4,7H,1,5-6H2,2H3,(H,14,15)
InChIKeyQEKOIHDHPRNTHM-UHFFFAOYSA-N
MW304.75 g/mol
LogP2.66
Rot. Bonds6

About 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid

3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid (PubChem CID 114471834) has the molecular formula C12H13ClO5S and a molecular weight of 304.75 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
PubChem CID114471834
Molecular FormulaC12H13ClO5S
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Name3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
SMILESC=C(C)CCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13ClO5S/c1-8(2)5-6-18-10-4-3-9(12(14)15)7-11(10)19(13,16)17/h3-4,7H,1,5-6H2,2H3,(H,14,15)
InChIKeyQEKOIHDHPRNTHM-UHFFFAOYSA-N
XLogP2.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
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-propan-2-yloxybenzoic acid
CID 43145265
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945
3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 82913683
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
5-fluoro-2-(3-methylbut-3-enoxy)benzenesulfonamide
CID 114473030
5-fluoro-2-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910105

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid (CID 114471834) is 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid is C=C(C)CCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid?
The InChIKey is QEKOIHDHPRNTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5S/c1-8(2)5-6-18-10-4-3-9(12(14)15)7-11(10)19(13,16)17/h3-4,7H,1,5-6H2,2H3,(H,14,15).
What are the key properties of 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid?
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid has a molecular weight of 304.75 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid is sourced from PubChem (CID 114471834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).