1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate

C9H21O5PS — CID 139774347

IUPAC1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate
SMILESCCC(O)OP(=O)(O)OC(C)CCCCS
InChIInChI=1S/C9H21O5PS/c1-3-9(10)14-15(11,12)13-8(2)6-4-5-7-16/h8-10,16H,3-7H2,1-2H3,(H,11,12)
InChIKeyONDIBIJTQFVDLX-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.34
Rot. Bonds9

About 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate

1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate (PubChem CID 139774347) has the molecular formula C9H21O5PS and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate
PubChem CID139774347
Molecular FormulaC9H21O5PS
Molecular Weight272.30 g/mol
Exact Mass272.08
IUPAC Name1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate
SMILESCCC(O)OP(=O)(O)OC(C)CCCCS
InChIInChI=1S/C9H21O5PS/c1-3-9(10)14-15(11,12)13-8(2)6-4-5-7-16/h8-10,16H,3-7H2,1-2H3,(H,11,12)
InChIKeyONDIBIJTQFVDLX-UHFFFAOYSA-N
XLogP2.34
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

decan-2-yl fluoro hydrogen phosphate
CID 175171865
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
methyl pentan-2-yl hydrogen phosphate
CID 138486874
octan-2-yloxy(propyl)phosphinic acid
CID 87194607
nonadecan-2-yl phosphate
CID 21219886
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
9-sulfanylnonan-3-ol
CID 91250076
dioctan-2-yl phosphate;iron(2+)
CID 157379729
dipotassium;tridecan-2-yl phosphate
CID 139671549
didecan-3-yl hydrogen phosphate
CID 22497654
tris(dioctan-2-yl phosphate);neodymium(3+)
CID 22237881
decan-2-yloxy(methyl)phosphinate
CID 170850603

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate?
The IUPAC name of 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate (CID 139774347) is 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate.
What is the SMILES notation for 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate?
The canonical SMILES for 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate is CCC(O)OP(=O)(O)OC(C)CCCCS.
What is the InChIKey of 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate?
The InChIKey is ONDIBIJTQFVDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O5PS/c1-3-9(10)14-15(11,12)13-8(2)6-4-5-7-16/h8-10,16H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate?
1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate has a molecular weight of 272.30 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate is sourced from PubChem (CID 139774347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).