(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid

C12H14N2O5S — CID 118540421

IUPAC(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid
SMILESCC(C)(C)S(=O)(=O)c1c(C#N)ccc(NC(=O)O)c1O
InChIInChI=1S/C12H14N2O5S/c1-12(2,3)20(18,19)10-7(6-13)4-5-8(9(10)15)14-11(16)17/h4-5,14-15H,1-3H3,(H,16,17)
InChIKeyZNPMFHGYYBRDJH-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.93
Rot. Bonds2

About (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid

(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid (PubChem CID 118540421) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid.

Molecular Properties

Compound Name(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid
PubChem CID118540421
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid
SMILESCC(C)(C)S(=O)(=O)c1c(C#N)ccc(NC(=O)O)c1O
InChIInChI=1S/C12H14N2O5S/c1-12(2,3)20(18,19)10-7(6-13)4-5-8(9(10)15)14-11(16)17/h4-5,14-15H,1-3H3,(H,16,17)
InChIKeyZNPMFHGYYBRDJH-UHFFFAOYSA-N
XLogP1.93
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.93
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 (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid?
The IUPAC name of (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid (CID 118540421) is (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid.
What is the SMILES notation for (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid?
The canonical SMILES for (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid is CC(C)(C)S(=O)(=O)c1c(C#N)ccc(NC(=O)O)c1O.
What is the InChIKey of (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid?
The InChIKey is ZNPMFHGYYBRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-12(2,3)20(18,19)10-7(6-13)4-5-8(9(10)15)14-11(16)17/h4-5,14-15H,1-3H3,(H,16,17).
What are the key properties of (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid?
(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid has a molecular weight of 298.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)carbamic acid is sourced from PubChem (CID 118540421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).