[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid

C11H11FN2O5S — CID 118540687

IUPAC[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid
SMILESCC(C)(F)S(=O)(=O)c1c(C#N)ccc(NC(=O)O)c1O
InChIInChI=1S/C11H11FN2O5S/c1-11(2,12)20(18,19)9-6(5-13)3-4-7(8(9)15)14-10(16)17/h3-4,14-15H,1-2H3,(H,16,17)
InChIKeyYDQPQYRZZRCREL-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.83
Rot. Bonds3

About [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid

[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid (PubChem CID 118540687) has the molecular formula C11H11FN2O5S and a molecular weight of 302.28 g/mol. Its IUPAC name is [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid.

Molecular Properties

Compound Name[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid
PubChem CID118540687
Molecular FormulaC11H11FN2O5S
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Name[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid
SMILESCC(C)(F)S(=O)(=O)c1c(C#N)ccc(NC(=O)O)c1O
InChIInChI=1S/C11H11FN2O5S/c1-11(2,12)20(18,19)9-6(5-13)3-4-7(8(9)15)14-10(16)17/h3-4,14-15H,1-2H3,(H,16,17)
InChIKeyYDQPQYRZZRCREL-UHFFFAOYSA-N
XLogP1.83
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid?
The IUPAC name of [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid (CID 118540687) is [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid.
What is the SMILES notation for [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid?
The canonical SMILES for [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid is CC(C)(F)S(=O)(=O)c1c(C#N)ccc(NC(=O)O)c1O.
What is the InChIKey of [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid?
The InChIKey is YDQPQYRZZRCREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5S/c1-11(2,12)20(18,19)9-6(5-13)3-4-7(8(9)15)14-10(16)17/h3-4,14-15H,1-2H3,(H,16,17).
What are the key properties of [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid?
[4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid has a molecular weight of 302.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-(2-fluoropropan-2-ylsulfonyl)-2-hydroxyphenyl]carbamic acid is sourced from PubChem (CID 118540687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).