CID 91053846

C3H10O8P2 — CID 91053846

IUPAC—
SMILESCCCOP(=O)(O)O.O=P(=O)OO
InChIInChI=1S/C3H9O4P.HO4P/c1-2-3-7-8(4,5)6;1-4-5(2)3/h2-3H2,1H3,(H2,4,5,6);1H
InChIKeyNZWJYTNBPNMNDJ-UHFFFAOYSA-N
MW236.05 g/mol
LogP1.07
Rot. Bonds4

About CID 91053846

CID 91053846 (PubChem CID 91053846) has the molecular formula C3H10O8P2 and a molecular weight of 236.05 g/mol.

Molecular Properties

Compound NameCID 91053846
PubChem CID91053846
Molecular FormulaC3H10O8P2
Molecular Weight236.05 g/mol
Exact Mass235.99
IUPAC Name—
SMILESCCCOP(=O)(O)O.O=P(=O)OO
InChIInChI=1S/C3H9O4P.HO4P/c1-2-3-7-8(4,5)6;1-4-5(2)3/h2-3H2,1H3,(H2,4,5,6);1H
InChIKeyNZWJYTNBPNMNDJ-UHFFFAOYSA-N
XLogP1.07
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
hexyl dihydrogen phosphate;neodymium
CID 174801976
iron;octadecyl dihydrogen phosphate
CID 175059517
dodecyl dihydrogen phosphate;indigane
CID 173026750
azane;octadecyl dihydrogen phosphate
CID 87905459

Frequently Asked Questions

What is the IUPAC name of CID 91053846?
The IUPAC name of CID 91053846 (CID 91053846) is not available.
What is the SMILES notation for CID 91053846?
The canonical SMILES for CID 91053846 is CCCOP(=O)(O)O.O=P(=O)OO.
What is the InChIKey of CID 91053846?
The InChIKey is NZWJYTNBPNMNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O4P.HO4P/c1-2-3-7-8(4,5)6;1-4-5(2)3/h2-3H2,1H3,(H2,4,5,6);1H.
What are the key properties of CID 91053846?
CID 91053846 has a molecular weight of 236.05 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91053846 is sourced from PubChem (CID 91053846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).