2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate

C42H80O18S3 — CID 59738908

IUPAC2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate
SMILESO=C(CCCCCCCCCCCCOS(=O)(=O)O)OCC(COC(=O)CCCCCCCCCCCCOS(=O)(=O)O)OC(=O)CCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C42H80O18S3/c43-40(31-25-19-13-7-1-4-10-16-22-28-34-57-61(46,47)48)55-37-39(60-42(45)33-27-21-15-9-3-6-12-18-24-30-36-59-63(52,53)54)38-56-41(44)32-26-20-14-8-2-5-11-17-23-29-35-58-62(49,50)51/h39H,1-38H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyQPTBYTXBCQWVKA-UHFFFAOYSA-N
MW969.28 g/mol
LogP9.32
Rot. Bonds47

About 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate

2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate (PubChem CID 59738908) has the molecular formula C42H80O18S3 and a molecular weight of 969.28 g/mol. Its IUPAC name is 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate.

Molecular Properties

Compound Name2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate
PubChem CID59738908
Molecular FormulaC42H80O18S3
Molecular Weight969.28 g/mol
Exact Mass968.45
IUPAC Name2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate
SMILESO=C(CCCCCCCCCCCCOS(=O)(=O)O)OCC(COC(=O)CCCCCCCCCCCCOS(=O)(=O)O)OC(=O)CCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C42H80O18S3/c43-40(31-25-19-13-7-1-4-10-16-22-28-34-57-61(46,47)48)55-37-39(60-42(45)33-27-21-15-9-3-6-12-18-24-30-36-59-63(52,53)54)38-56-41(44)32-26-20-14-8-2-5-11-17-23-29-35-58-62(49,50)51/h39H,1-38H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKeyQPTBYTXBCQWVKA-UHFFFAOYSA-N
XLogP9.32
TPSA269.70 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.28
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate
CID 165185426
[(2S)-1-heptadecanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808878
(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165222127
(2-docosanoyloxy-3-nonadecanoyloxypropyl) dotriacontanoate
CID 165319979
(2-nonadecanoyloxy-3-octadecanoyloxypropyl) pentatriacontanoate
CID 165300955
[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
CID 146171230
[(2R)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] henicosanoate
CID 131773792
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] octadecanoate
CID 131806215
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] docosanoate
CID 56937485
[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate
CID 131772639

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate?
The IUPAC name of 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate (CID 59738908) is 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate.
What is the SMILES notation for 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate?
The canonical SMILES for 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate is O=C(CCCCCCCCCCCCOS(=O)(=O)O)OCC(COC(=O)CCCCCCCCCCCCOS(=O)(=O)O)OC(=O)CCCCCCCCCCCCOS(=O)(=O)O.
What is the InChIKey of 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate?
The InChIKey is QPTBYTXBCQWVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80O18S3/c43-40(31-25-19-13-7-1-4-10-16-22-28-34-57-61(46,47)48)55-37-39(60-42(45)33-27-21-15-9-3-6-12-18-24-30-36-59-63(52,53)54)38-56-41(44)32-26-20-14-8-2-5-11-17-23-29-35-58-62(49,50)51/h39H,1-38H2,(H,46,47,48)(H,49,50,51)(H,52,53,54).
What are the key properties of 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate?
2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate has a molecular weight of 969.28 g/mol, XLogP of 9.32, 47 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(13-sulfooxytridecanoyloxy)propyl 13-sulfooxytridecanoate is sourced from PubChem (CID 59738908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).