[5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid

C40H72O12S2 — CID 165041175

IUPAC[5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid
SMILESCCCCCCCC(CCCCCC)OC(O)c1ccc(CS(=O)(=O)O)o1.CCCCCCCCCCCCCCOC(O)c1ccc(CS(=O)(=O)O)o1
InChIInChI=1S/2C20H36O6S/c1-3-5-7-9-11-13-17(12-10-8-6-4-2)26-20(21)19-15-14-18(25-19)16-27(22,23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-20(21)19-15-14-18(26-19)17-27(22,23)24/h14-15,17,20-21H,3-13,16H2,1-2H3,(H,22,23,24);14-15,20-21H,2-13,16-17H2,1H3,(H,22,23,24)
InChIKeyODQJIUKSIXKCBL-UHFFFAOYSA-N
MW809.14 g/mol
LogP10.75
Rot. Bonds33

About [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid

[5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid (PubChem CID 165041175) has the molecular formula C40H72O12S2 and a molecular weight of 809.14 g/mol. Its IUPAC name is [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid
PubChem CID165041175
Molecular FormulaC40H72O12S2
Molecular Weight809.14 g/mol
Exact Mass808.45
IUPAC Name[5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid
SMILESCCCCCCCC(CCCCCC)OC(O)c1ccc(CS(=O)(=O)O)o1.CCCCCCCCCCCCCCOC(O)c1ccc(CS(=O)(=O)O)o1
InChIInChI=1S/2C20H36O6S/c1-3-5-7-9-11-13-17(12-10-8-6-4-2)26-20(21)19-15-14-18(25-19)16-27(22,23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-20(21)19-15-14-18(26-19)17-27(22,23)24/h14-15,17,20-21H,3-13,16H2,1-2H3,(H,22,23,24);14-15,20-21H,2-13,16-17H2,1H3,(H,22,23,24)
InChIKeyODQJIUKSIXKCBL-UHFFFAOYSA-N
XLogP10.75
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.14
LogP ≤ 510.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
1-(5-ethylfuran-2-yl)undecan-1-ol
CID 65150077
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
15-[19,19-di(nonoxy)nonadecan-5-yloxy]-1,1-di(nonoxy)nonadecane
CID 175226226
4-ethoxydodecane;sulfuric acid
CID 87841741
5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol
CID 146666211
dodecoxy(phenyl)methanesulfonic acid
CID 87286296
azane;1-tetradecoxyoctane-1-sulfonic acid
CID 175528792
octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769
2-docosan-10-yloxyethanol
CID 173141834

Frequently Asked Questions

What is the IUPAC name of [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid?
The IUPAC name of [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid (CID 165041175) is [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid.
What is the SMILES notation for [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid?
The canonical SMILES for [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid is CCCCCCCC(CCCCCC)OC(O)c1ccc(CS(=O)(=O)O)o1.CCCCCCCCCCCCCCOC(O)c1ccc(CS(=O)(=O)O)o1.
What is the InChIKey of [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid?
The InChIKey is ODQJIUKSIXKCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H36O6S/c1-3-5-7-9-11-13-17(12-10-8-6-4-2)26-20(21)19-15-14-18(25-19)16-27(22,23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-20(21)19-15-14-18(26-19)17-27(22,23)24/h14-15,17,20-21H,3-13,16H2,1-2H3,(H,22,23,24);14-15,20-21H,2-13,16-17H2,1H3,(H,22,23,24).
What are the key properties of [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid?
[5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid has a molecular weight of 809.14 g/mol, XLogP of 10.75, 33 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[hydroxy(tetradecan-7-yloxy)methyl]furan-2-yl]methanesulfonic acid;[5-[hydroxy(tetradecoxy)methyl]furan-2-yl]methanesulfonic acid is sourced from PubChem (CID 165041175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).