5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid

C12H13ClFNO5S — CID 154841752

IUPAC5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)N2CC[C@H](F)C2)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClFNO5S/c1-20-10-5-11(9(13)4-8(10)12(16)17)21(18,19)15-3-2-7(14)6-15/h4-5,7H,2-3,6H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyHLBLVOYLSNVWEL-ZETCQYMHSA-N
MW337.76 g/mol
LogP1.78
Rot. Bonds4

About 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid

5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid (PubChem CID 154841752) has the molecular formula C12H13ClFNO5S and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
PubChem CID154841752
Molecular FormulaC12H13ClFNO5S
Molecular Weight337.76 g/mol
Exact Mass337.02
IUPAC Name5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)N2CC[C@H](F)C2)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClFNO5S/c1-20-10-5-11(9(13)4-8(10)12(16)17)21(18,19)15-3-2-7(14)6-15/h4-5,7H,2-3,6H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyHLBLVOYLSNVWEL-ZETCQYMHSA-N
XLogP1.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid (CID 154841752) is 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid is COc1cc(S(=O)(=O)N2CC[C@H](F)C2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid?
The InChIKey is HLBLVOYLSNVWEL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13ClFNO5S/c1-20-10-5-11(9(13)4-8(10)12(16)17)21(18,19)15-3-2-7(14)6-15/h4-5,7H,2-3,6H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid?
5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid has a molecular weight of 337.76 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 154841752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).