5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid

C10H8ClNO5S — CID 82910157

IUPAC5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid
SMILESCC(C#N)Oc1ccc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C10H8ClNO5S/c1-6(5-12)17-9-3-2-7(18(11,15)16)4-8(9)10(13)14/h2-4,6H,1H3,(H,13,14)
InChIKeyFFLOMNOEOWOLND-UHFFFAOYSA-N
MW289.70 g/mol
LogP1.60
Rot. Bonds4

About 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid

5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid (PubChem CID 82910157) has the molecular formula C10H8ClNO5S and a molecular weight of 289.70 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid
PubChem CID82910157
Molecular FormulaC10H8ClNO5S
Molecular Weight289.70 g/mol
Exact Mass288.98
IUPAC Name5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid
SMILESCC(C#N)Oc1ccc(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C10H8ClNO5S/c1-6(5-12)17-9-3-2-7(18(11,15)16)4-8(9)10(13)14/h2-4,6H,1H3,(H,13,14)
InChIKeyFFLOMNOEOWOLND-UHFFFAOYSA-N
XLogP1.60
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile
CID 7844970
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
3-acetyl-4-methoxybenzenesulfonyl chloride
CID 15579448
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
2-[(E)-3-chloroprop-2-enoxy]-5-chlorosulfonylbenzoic acid
CID 82910318
5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323024
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-(2-acetyl-5-bromophenoxy)propanenitrile
CID 102948025
5-decylsulfonyl-2-propan-2-yloxybenzoic acid
CID 150223089
4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
CID 65398683

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid?
The IUPAC name of 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid (CID 82910157) is 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid.
What is the SMILES notation for 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid?
The canonical SMILES for 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid is CC(C#N)Oc1ccc(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid?
The InChIKey is FFLOMNOEOWOLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5S/c1-6(5-12)17-9-3-2-7(18(11,15)16)4-8(9)10(13)14/h2-4,6H,1H3,(H,13,14).
What are the key properties of 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid?
5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid has a molecular weight of 289.70 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-(1-cyanoethoxy)benzoic acid is sourced from PubChem (CID 82910157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).