4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid

C9H11N2O4PS — CID 163762602

IUPAC4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid
SMILES[H]/P=C/CNC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11N2O4PS/c12-9(10-5-6-16)11-7-1-3-8(4-2-7)17(13,14)15/h1-4,6,16H,5H2,(H2,10,11,12)(H,13,14,15)
InChIKeyLZMGRJHPFWLSFN-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.00
Rot. Bonds4

About 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid

4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid (PubChem CID 163762602) has the molecular formula C9H11N2O4PS and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid
PubChem CID163762602
Molecular FormulaC9H11N2O4PS
Molecular Weight274.24 g/mol
Exact Mass274.02
IUPAC Name4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid
SMILES[H]/P=C/CNC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11N2O4PS/c12-9(10-5-6-16)11-7-1-3-8(4-2-7)17(13,14)15/h1-4,6,16H,5H2,(H2,10,11,12)(H,13,14,15)
InChIKeyLZMGRJHPFWLSFN-UHFFFAOYSA-N
XLogP1.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid
CID 108910506
4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid
CID 163717383
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108899031
1-(2-oxoethyl)-3-(4-sulfamoylphenyl)urea
CID 146027008
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
CID 108893705
4-acetamidobenzenesulfonic acid chloride
CID 53446633
Sodium 4-sulfophenylurea
CID 87590877
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
4-[2-(4-methoxyphenyl)ethylcarbamoylamino]benzenesulfonic acid
CID 108901850

Frequently Asked Questions

What is the IUPAC name of 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid?
The IUPAC name of 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid (CID 163762602) is 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid?
The canonical SMILES for 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid is [H]/P=C/CNC(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid?
The InChIKey is LZMGRJHPFWLSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2O4PS/c12-9(10-5-6-16)11-7-1-3-8(4-2-7)17(13,14)15/h1-4,6,16H,5H2,(H2,10,11,12)(H,13,14,15).
What are the key properties of 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid?
4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid has a molecular weight of 274.24 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid is sourced from PubChem (CID 163762602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).