methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate

C18H39O6PS — CID 173461064

IUPACmethyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate
SMILESCCCCCCCCCCCCCC(P)CC(=O)OC.COS(=O)(=O)O
InChIInChI=1S/C17H35O2P.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(20)15-17(18)19-2;1-5-6(2,3)4/h16H,3-15,20H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBVSLCTDCAFOFAM-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.93
Rot. Bonds15

About methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate

methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate (PubChem CID 173461064) has the molecular formula C18H39O6PS and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate.

Molecular Properties

Compound Namemethyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate
PubChem CID173461064
Molecular FormulaC18H39O6PS
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Namemethyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate
SMILESCCCCCCCCCCCCCC(P)CC(=O)OC.COS(=O)(=O)O
InChIInChI=1S/C17H35O2P.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(20)15-17(18)19-2;1-5-6(2,3)4/h16H,3-15,20H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBVSLCTDCAFOFAM-UHFFFAOYSA-N
XLogP4.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl 3-methylnonadecanoate
CID 71374081
methyl (3R)-3-methylsulfonyloxyhexadecanoate
CID 54280116
methyl 3-fluorononanoate
CID 57115724
methyl 3-ethyldecanoate
CID 154021576
methyl 3,6-dimethyltetracosanoate
CID 568165
1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
methyl 3,5-dimethyldodecanoate
CID 56935975
methyl (3R,5S)-3,5-dihydroxyoctadecanoate
CID 102207188
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 3-(dodecylamino)butanoate
CID 110188383

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate?
The IUPAC name of methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate (CID 173461064) is methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate.
What is the SMILES notation for methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate?
The canonical SMILES for methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate is CCCCCCCCCCCCCC(P)CC(=O)OC.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate?
The InChIKey is BVSLCTDCAFOFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35O2P.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(20)15-17(18)19-2;1-5-6(2,3)4/h16H,3-15,20H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate?
methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate has a molecular weight of 414.55 g/mol, XLogP of 4.93, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;methyl 3-phosphanylhexadecanoate is sourced from PubChem (CID 173461064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).