2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium

C7H12O6PS+ — CID 173494780

IUPAC2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium
SMILESC#CCS(=O)(=O)CC1CO[P+](O)(OC)O1
InChIInChI=1S/C7H12O6PS/c1-3-4-15(9,10)6-7-5-12-14(8,11-2)13-7/h1,7-8H,4-6H2,2H3/q+1
InChIKeyMENREWRHMKOMFA-UHFFFAOYSA-N
MW255.21 g/mol
LogP-0.23
Rot. Bonds4

About 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium

2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium (PubChem CID 173494780) has the molecular formula C7H12O6PS+ and a molecular weight of 255.21 g/mol. Its IUPAC name is 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium.

Molecular Properties

Compound Name2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium
PubChem CID173494780
Molecular FormulaC7H12O6PS+
Molecular Weight255.21 g/mol
Exact Mass255.01
IUPAC Name2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium
SMILESC#CCS(=O)(=O)CC1CO[P+](O)(OC)O1
InChIInChI=1S/C7H12O6PS/c1-3-4-15(9,10)6-7-5-12-14(8,11-2)13-7/h1,7-8H,4-6H2,2H3/q+1
InChIKeyMENREWRHMKOMFA-UHFFFAOYSA-N
XLogP-0.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium?
The IUPAC name of 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium (CID 173494780) is 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium.
What is the SMILES notation for 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium?
The canonical SMILES for 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium is C#CCS(=O)(=O)CC1CO[P+](O)(OC)O1.
What is the InChIKey of 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium?
The InChIKey is MENREWRHMKOMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6PS/c1-3-4-15(9,10)6-7-5-12-14(8,11-2)13-7/h1,7-8H,4-6H2,2H3/q+1.
What are the key properties of 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium?
2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium has a molecular weight of 255.21 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methoxy-4-(prop-2-ynylsulfonylmethyl)-1,3,2-dioxaphospholan-2-ium is sourced from PubChem (CID 173494780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).