1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid

C16H30O7S — CID 11303077

IUPAC1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid
SMILESCOC(=O)CCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C16H30O7S/c1-22-15(17)13-11-9-7-5-3-4-6-8-10-12-14(16(18)23-2)24(19,20)21/h14H,3-13H2,1-2H3,(H,19,20,21)
InChIKeySKGKEBWZWRLIIW-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.88
Rot. Bonds14

About 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid

1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid (PubChem CID 11303077) has the molecular formula C16H30O7S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid.

Molecular Properties

Compound Name1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid
PubChem CID11303077
Molecular FormulaC16H30O7S
Molecular Weight366.48 g/mol
Exact Mass366.17
IUPAC Name1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid
SMILESCOC(=O)CCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C16H30O7S/c1-22-15(17)13-11-9-7-5-3-4-6-8-10-12-14(16(18)23-2)24(19,20)21/h14H,3-13H2,1-2H3,(H,19,20,21)
InChIKeySKGKEBWZWRLIIW-UHFFFAOYSA-N
XLogP2.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
dimethyl 2-methylnonanedioate
CID 560319
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
methyl 21-methyldocosanoate
CID 14178788

Frequently Asked Questions

What is the IUPAC name of 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid?
The IUPAC name of 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid (CID 11303077) is 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid.
What is the SMILES notation for 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid?
The canonical SMILES for 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid is COC(=O)CCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid?
The InChIKey is SKGKEBWZWRLIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S/c1-22-15(17)13-11-9-7-5-3-4-6-8-10-12-14(16(18)23-2)24(19,20)21/h14H,3-13H2,1-2H3,(H,19,20,21).
What are the key properties of 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid?
1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid has a molecular weight of 366.48 g/mol, XLogP of 2.88, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid is sourced from PubChem (CID 11303077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).