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

C10H8Cl2O5S — CID 82909826

IUPAC4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
SMILESO=C(O)c1ccc(OC/C=C/Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H8Cl2O5S/c11-4-1-5-17-8-3-2-7(10(13)14)6-9(8)18(12,15)16/h1-4,6H,5H2,(H,13,14)/b4-1+
InChIKeyCPQQRAYBEIEGIY-DAFODLJHSA-N
MW311.14 g/mol
LogP2.44
Rot. Bonds5

About 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid

4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid (PubChem CID 82909826) has the molecular formula C10H8Cl2O5S and a molecular weight of 311.14 g/mol. Its IUPAC name is 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
PubChem CID82909826
Molecular FormulaC10H8Cl2O5S
Molecular Weight311.14 g/mol
Exact Mass309.95
IUPAC Name4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid
SMILESO=C(O)c1ccc(OC/C=C/Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H8Cl2O5S/c11-4-1-5-17-8-3-2-7(10(13)14)6-9(8)18(12,15)16/h1-4,6H,5H2,(H,13,14)/b4-1+
InChIKeyCPQQRAYBEIEGIY-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

3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid
CID 82910318
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
CID 82910320
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 62127414
3-chlorosulfonyl-4-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 82913683
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
CID 43140981

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid?
The IUPAC name of 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid (CID 82909826) is 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid.
What is the SMILES notation for 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid?
The canonical SMILES for 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid is O=C(O)c1ccc(OC/C=C/Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid?
The InChIKey is CPQQRAYBEIEGIY-DAFODLJHSA-N. The full InChI is InChI=1S/C10H8Cl2O5S/c11-4-1-5-17-8-3-2-7(10(13)14)6-9(8)18(12,15)16/h1-4,6H,5H2,(H,13,14)/b4-1+.
What are the key properties of 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid?
4-[(E)-3-chloroprop-2-enoxy]-3-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 4-[(E)-3-chloroprop-2-enoxy]-3-chlorosulfonylbenzoic acid is sourced from PubChem (CID 82909826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).