2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid

C18H18F3NO5S — CID 67109970

IUPAC2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1C(F)(F)F)S(=O)O
InChIInChI=1S/C18H18F3NO5S/c1-10(2)16(17(24)25)22(28(26)27)15-8-5-12(9-14(15)18(19,20)21)11-3-6-13(23)7-4-11/h3-10,16,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyGYYCHHOBSJKYLM-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid

2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid (PubChem CID 67109970) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
PubChem CID67109970
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1C(F)(F)F)S(=O)O
InChIInChI=1S/C18H18F3NO5S/c1-10(2)16(17(24)25)22(28(26)27)15-8-5-12(9-14(15)18(19,20)21)11-3-6-13(23)7-4-11/h3-10,16,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyGYYCHHOBSJKYLM-UHFFFAOYSA-N
XLogP4.13
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.13
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-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid?
The IUPAC name of 2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid (CID 67109970) is 2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1C(F)(F)F)S(=O)O.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid?
The InChIKey is GYYCHHOBSJKYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-10(2)16(17(24)25)22(28(26)27)15-8-5-12(9-14(15)18(19,20)21)11-3-6-13(23)7-4-11/h3-10,16,23H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid?
2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid has a molecular weight of 417.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid is sourced from PubChem (CID 67109970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).