4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid

C10H17N2O3PS — CID 19842606

IUPAC4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid
SMILESN#CCCP(CCC#N)CCCCS(=O)(=O)O
InChIInChI=1S/C10H17N2O3PS/c11-5-3-8-16(9-4-6-12)7-1-2-10-17(13,14)15/h1-4,7-10H2,(H,13,14,15)
InChIKeyZFWJGNWLYPHMOY-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.96
Rot. Bonds9

About 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid

4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid (PubChem CID 19842606) has the molecular formula C10H17N2O3PS and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid
PubChem CID19842606
Molecular FormulaC10H17N2O3PS
Molecular Weight276.30 g/mol
Exact Mass276.07
IUPAC Name4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid
SMILESN#CCCP(CCC#N)CCCCS(=O)(=O)O
InChIInChI=1S/C10H17N2O3PS/c11-5-3-8-16(9-4-6-12)7-1-2-10-17(13,14)15/h1-4,7-10H2,(H,13,14,15)
InChIKeyZFWJGNWLYPHMOY-UHFFFAOYSA-N
XLogP1.96
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentane-1,5-disulfonic acid;hydrate
CID 133062445
octane-1,8-disulfonic acid
CID 18172926
butane-1,4-disulfonic acid;ethene
CID 173210763
4-ditert-butylphosphanylbutane-1-sulfonic acid
CID 163215986
sodium;acetonitrile;hydride;pentane-1-sulfonic acid
CID 174894777
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
CID 88853027
CID 88853027
4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid
CID 87362782
azane;ethanesulfonic acid;trioctylphosphane
CID 174735782
5-methyl-6-oxohex-5-ene-1-sulfonic acid
CID 57302736

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid?
The IUPAC name of 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid (CID 19842606) is 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid?
The canonical SMILES for 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid is N#CCCP(CCC#N)CCCCS(=O)(=O)O.
What is the InChIKey of 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid?
The InChIKey is ZFWJGNWLYPHMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O3PS/c11-5-3-8-16(9-4-6-12)7-1-2-10-17(13,14)15/h1-4,7-10H2,(H,13,14,15).
What are the key properties of 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid?
4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid has a molecular weight of 276.30 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid is sourced from PubChem (CID 19842606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).