3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid

C13H16FNO7S3 — CID 87883145

IUPAC3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid
SMILESCSCC(NC(=O)c1c(F)cccc1C(=O)O)(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C13H16FNO7S3/c1-23-7-13(24(2,19)20,25(3,21)22)15-11(16)10-8(12(17)18)5-4-6-9(10)14/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBMZUETCPXJSMLL-UHFFFAOYSA-N
MW413.47 g/mol
LogP0.36
Rot. Bonds7

About 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid

3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid (PubChem CID 87883145) has the molecular formula C13H16FNO7S3 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid
PubChem CID87883145
Molecular FormulaC13H16FNO7S3
Molecular Weight413.47 g/mol
Exact Mass413.01
IUPAC Name3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid
SMILESCSCC(NC(=O)c1c(F)cccc1C(=O)O)(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C13H16FNO7S3/c1-23-7-13(24(2,19)20,25(3,21)22)15-11(16)10-8(12(17)18)5-4-6-9(10)14/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBMZUETCPXJSMLL-UHFFFAOYSA-N
XLogP0.36
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid?
The IUPAC name of 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid (CID 87883145) is 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid is CSCC(NC(=O)c1c(F)cccc1C(=O)O)(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid?
The InChIKey is BMZUETCPXJSMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO7S3/c1-23-7-13(24(2,19)20,25(3,21)22)15-11(16)10-8(12(17)18)5-4-6-9(10)14/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid?
3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid has a molecular weight of 413.47 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[2-methylsulfanyl-1,1-bis(methylsulfonyl)ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 87883145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).