3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid

C18H20FNO4S — CID 91174208

IUPAC3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid
SMILESCCCCc1ccc(N(c2ccc(F)cc2)S(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C18H20FNO4S/c1-3-4-5-13-6-11-16(17(12(13)2)18(21)22)20(25(23)24)15-9-7-14(19)8-10-15/h6-11H,3-5H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCDNBTXAYWKCUFO-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.45
Rot. Bonds7

About 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid

3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid (PubChem CID 91174208) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid
PubChem CID91174208
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid
SMILESCCCCc1ccc(N(c2ccc(F)cc2)S(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C18H20FNO4S/c1-3-4-5-13-6-11-16(17(12(13)2)18(21)22)20(25(23)24)15-9-7-14(19)8-10-15/h6-11H,3-5H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCDNBTXAYWKCUFO-UHFFFAOYSA-N
XLogP4.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-heptadecyl-3-methylphthalic acid
CID 69470655
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
copper 4-butyl-3-methylphthalate
CID 175089468
6-amino-2-methyl-3-propylbenzoic acid
CID 91609404
6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid
CID 66841199
2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene
CID 174372553
3,4-dibutylphthalic acid;silicic acid
CID 67175411
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
CID 68671592
(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
CID 67178499
4-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-sulfinoamino]benzoic acid
CID 175564461
4-butyl-2-methylfuran-3-carboxylic acid
CID 174616002

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid?
The IUPAC name of 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid (CID 91174208) is 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid.
What is the SMILES notation for 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid?
The canonical SMILES for 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid is CCCCc1ccc(N(c2ccc(F)cc2)S(=O)O)c(C(=O)O)c1C.
What is the InChIKey of 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid?
The InChIKey is CDNBTXAYWKCUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-3-4-5-13-6-11-16(17(12(13)2)18(21)22)20(25(23)24)15-9-7-14(19)8-10-15/h6-11H,3-5H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid?
3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid is sourced from PubChem (CID 91174208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).