2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid

C10H10ClFO4S — CID 107090569

IUPAC2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCCF)cc1Cl
InChIInChI=1S/C10H10ClFO4S/c11-9-6-7(2-3-8(9)10(13)14)17(15,16)5-1-4-12/h2-3,6H,1,4-5H2,(H,13,14)
InChIKeyIHXNHODTKYRDKL-UHFFFAOYSA-N
MW280.70 g/mol
LogP2.17
Rot. Bonds5

About 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid

2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid (PubChem CID 107090569) has the molecular formula C10H10ClFO4S and a molecular weight of 280.70 g/mol. Its IUPAC name is 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
PubChem CID107090569
Molecular FormulaC10H10ClFO4S
Molecular Weight280.70 g/mol
Exact Mass280.00
IUPAC Name2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCCF)cc1Cl
InChIInChI=1S/C10H10ClFO4S/c11-9-6-7(2-3-8(9)10(13)14)17(15,16)5-1-4-12/h2-3,6H,1,4-5H2,(H,13,14)
InChIKeyIHXNHODTKYRDKL-UHFFFAOYSA-N
XLogP2.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 107090368
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-4-pent-3-ynylsulfonylbenzoic acid
CID 107090518
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-[(2R)-2-hydroxy-2-phenylethyl]sulfonylbenzoic acid
CID 66877737
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid (CID 107090569) is 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)CCCF)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid?
The InChIKey is IHXNHODTKYRDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO4S/c11-9-6-7(2-3-8(9)10(13)14)17(15,16)5-1-4-12/h2-3,6H,1,4-5H2,(H,13,14).
What are the key properties of 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid?
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid has a molecular weight of 280.70 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid is sourced from PubChem (CID 107090569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).