2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid

C10H8Cl2O5S — CID 82910318

IUPAC2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)ccc1OC/C=C/Cl
InChIInChI=1S/C10H8Cl2O5S/c11-4-1-5-17-9-3-2-7(18(12,15)16)6-8(9)10(13)14/h1-4,6H,5H2,(H,13,14)/b4-1+
InChIKeyUTEWZKYBSDSAOX-DAFODLJHSA-N
MW311.14 g/mol
LogP2.44
Rot. Bonds5

About 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid

2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid (PubChem CID 82910318) has the molecular formula C10H8Cl2O5S and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid
PubChem CID82910318
Molecular FormulaC10H8Cl2O5S
Molecular Weight311.14 g/mol
Exact Mass309.95
IUPAC Name2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)ccc1OC/C=C/Cl
InChIInChI=1S/C10H8Cl2O5S/c11-4-1-5-17-9-3-2-7(18(12,15)16)6-8(9)10(13)14/h1-4,6H,5H2,(H,13,14)/b4-1+
InChIKeyUTEWZKYBSDSAOX-DAFODLJHSA-N
XLogP2.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
CID 82909826
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
4-chloro-2-(3-chloroprop-2-enoxy)benzoic acid
CID 60676432
5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid
CID 82910157
4-[(E)-3-chloroprop-2-enoxy]-3-phenylbenzenesulfonamide
CID 82914140
2-(4-bromobutoxy)-5-sulfobenzoic acid
CID 139648923
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
propyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 65395767
2-but-3-enoxy-5-sulfamoylbenzoic acid
CID 43322681
3-(3-chloroprop-2-enoxy)thiophene-2-carboxylic acid
CID 77012059
3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82918022

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid?
The IUPAC name of 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid (CID 82910318) is 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)Cl)ccc1OC/C=C/Cl.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid?
The InChIKey is UTEWZKYBSDSAOX-DAFODLJHSA-N. The full InChI is InChI=1S/C10H8Cl2O5S/c11-4-1-5-17-9-3-2-7(18(12,15)16)6-8(9)10(13)14/h1-4,6H,5H2,(H,13,14)/b4-1+.
What are the key properties of 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid?
2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid has a molecular weight of 311.14 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid is sourced from PubChem (CID 82910318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).