3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate

C14H28O12P2S4-4 — CID 23284099

IUPAC3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCP(CCCS(=O)(=O)[O-])CCP(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H32O12P2S4/c15-29(16,17)11-1-5-27(6-2-12-30(18,19)20)9-10-28(7-3-13-31(21,22)23)8-4-14-32(24,25)26/h1-14H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-4
InChIKeyOKLSHAKFOMONPQ-UHFFFAOYSA-J
MW578.58 g/mol
LogP-0.31
Rot. Bonds19

About 3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate

3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate (PubChem CID 23284099) has the molecular formula C14H28O12P2S4-4 and a molecular weight of 578.58 g/mol. Its IUPAC name is 3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate
PubChem CID23284099
Molecular FormulaC14H28O12P2S4-4
Molecular Weight578.58 g/mol
Exact Mass578.00
IUPAC Name3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCP(CCCS(=O)(=O)[O-])CCP(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H32O12P2S4/c15-29(16,17)11-1-5-27(6-2-12-30(18,19)20)9-10-28(7-3-13-31(21,22)23)8-4-14-32(24,25)26/h1-14H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-4
InChIKeyOKLSHAKFOMONPQ-UHFFFAOYSA-J
XLogP-0.31
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate?
The IUPAC name of 3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate (CID 23284099) is 3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate is O=S(=O)([O-])CCCP(CCCS(=O)(=O)[O-])CCP(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate?
The InChIKey is OKLSHAKFOMONPQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H32O12P2S4/c15-29(16,17)11-1-5-27(6-2-12-30(18,19)20)9-10-28(7-3-13-31(21,22)23)8-4-14-32(24,25)26/h1-14H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-4.
What are the key properties of 3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate?
3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate has a molecular weight of 578.58 g/mol, XLogP of -0.31, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(3-sulfonatopropyl)phosphanyl]ethyl-(3-sulfonatopropyl)phosphanyl]propane-1-sulfonate is sourced from PubChem (CID 23284099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).