2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid

C17H18FNO5S — CID 67110074

IUPAC2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1F)S(=O)O
InChIInChI=1S/C17H18FNO5S/c1-10(2)16(17(21)22)19(25(23)24)15-8-5-12(9-14(15)18)11-3-6-13(20)7-4-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyPJPWVDCNJSSYKI-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.25
Rot. Bonds6

About 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid

2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid (PubChem CID 67110074) has the molecular formula C17H18FNO5S and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid
PubChem CID67110074
Molecular FormulaC17H18FNO5S
Molecular Weight367.40 g/mol
Exact Mass367.09
IUPAC Name2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1F)S(=O)O
InChIInChI=1S/C17H18FNO5S/c1-10(2)16(17(21)22)19(25(23)24)15-8-5-12(9-14(15)18)11-3-6-13(20)7-4-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyPJPWVDCNJSSYKI-UHFFFAOYSA-N
XLogP3.25
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid (CID 67110074) is 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1F)S(=O)O.
What is the InChIKey of 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid?
The InChIKey is PJPWVDCNJSSYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO5S/c1-10(2)16(17(21)22)19(25(23)24)15-8-5-12(9-14(15)18)11-3-6-13(20)7-4-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid?
2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid has a molecular weight of 367.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid is sourced from PubChem (CID 67110074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).