[amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid

C6H15NO8P2S — CID 88634579

IUPAC[amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid
SMILESNC(C1CCS(=O)(=O)CC1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15NO8P2S/c7-6(16(8,9)10,17(11,12)13)5-1-3-18(14,15)4-2-5/h5H,1-4,7H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyBAQQRRLRSHUXLU-UHFFFAOYSA-N
MW323.20 g/mol
LogP-1.22
Rot. Bonds3

About [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid

[amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid (PubChem CID 88634579) has the molecular formula C6H15NO8P2S and a molecular weight of 323.20 g/mol. Its IUPAC name is [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid
PubChem CID88634579
Molecular FormulaC6H15NO8P2S
Molecular Weight323.20 g/mol
Exact Mass323.00
IUPAC Name[amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid
SMILESNC(C1CCS(=O)(=O)CC1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H15NO8P2S/c7-6(16(8,9)10,17(11,12)13)5-1-3-18(14,15)4-2-5/h5H,1-4,7H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyBAQQRRLRSHUXLU-UHFFFAOYSA-N
XLogP-1.22
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid?
The IUPAC name of [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid (CID 88634579) is [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid is NC(C1CCS(=O)(=O)CC1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid?
The InChIKey is BAQQRRLRSHUXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO8P2S/c7-6(16(8,9)10,17(11,12)13)5-1-3-18(14,15)4-2-5/h5H,1-4,7H2,(H2,8,9,10)(H2,11,12,13).
What are the key properties of [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid?
[amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid has a molecular weight of 323.20 g/mol, XLogP of -1.22, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 88634579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).