2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid

C11H14FNO4S2 — CID 22621010

IUPAC2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid
SMILESCCN(c1c(C(=O)O)ccc(SC)c1F)S(C)(=O)=O
InChIInChI=1S/C11H14FNO4S2/c1-4-13(19(3,16)17)10-7(11(14)15)5-6-8(18-2)9(10)12/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyJOSTZYMJKMFIEL-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.03
Rot. Bonds5

About 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid

2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid (PubChem CID 22621010) has the molecular formula C11H14FNO4S2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid
PubChem CID22621010
Molecular FormulaC11H14FNO4S2
Molecular Weight307.37 g/mol
Exact Mass307.03
IUPAC Name2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid
SMILESCCN(c1c(C(=O)O)ccc(SC)c1F)S(C)(=O)=O
InChIInChI=1S/C11H14FNO4S2/c1-4-13(19(3,16)17)10-7(11(14)15)5-6-8(18-2)9(10)12/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyJOSTZYMJKMFIEL-UHFFFAOYSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid?
The IUPAC name of 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid (CID 22621010) is 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid?
The canonical SMILES for 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid is CCN(c1c(C(=O)O)ccc(SC)c1F)S(C)(=O)=O.
What is the InChIKey of 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid?
The InChIKey is JOSTZYMJKMFIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S2/c1-4-13(19(3,16)17)10-7(11(14)15)5-6-8(18-2)9(10)12/h5-6H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid?
2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid has a molecular weight of 307.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methylsulfonyl)amino]-3-fluoro-4-methylsulfanylbenzoic acid is sourced from PubChem (CID 22621010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).