3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid

C19H21NO5S — CID 168652555

IUPAC3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid
SMILESO=CNc1ccc(S(=O)(=O)O)cc1Oc1ccccc1C1CCCCC1
InChIInChI=1S/C19H21NO5S/c21-13-20-17-11-10-15(26(22,23)24)12-19(17)25-18-9-5-4-8-16(18)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,20,21)(H,22,23,24)
InChIKeyZREVVWZVAWMRPG-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.34
Rot. Bonds6

About 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid

3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid (PubChem CID 168652555) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid.

Molecular Properties

Compound Name3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid
PubChem CID168652555
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid
SMILESO=CNc1ccc(S(=O)(=O)O)cc1Oc1ccccc1C1CCCCC1
InChIInChI=1S/C19H21NO5S/c21-13-20-17-11-10-15(26(22,23)24)12-19(17)25-18-9-5-4-8-16(18)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,20,21)(H,22,23,24)
InChIKeyZREVVWZVAWMRPG-UHFFFAOYSA-N
XLogP4.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid?
The IUPAC name of 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid (CID 168652555) is 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid.
What is the SMILES notation for 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid?
The canonical SMILES for 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid is O=CNc1ccc(S(=O)(=O)O)cc1Oc1ccccc1C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid?
The InChIKey is ZREVVWZVAWMRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c21-13-20-17-11-10-15(26(22,23)24)12-19(17)25-18-9-5-4-8-16(18)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,20,21)(H,22,23,24).
What are the key properties of 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid?
3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid has a molecular weight of 375.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid is sourced from PubChem (CID 168652555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).