1-methoxy-1-oxooctadecane-2-sulfonic acid

C19H38O5S — CID 18317

IUPAC1-methoxy-1-oxooctadecane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C19H38O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23/h18H,3-17H2,1-2H3,(H,21,22,23)
InChIKeyNRCIPQBRBAFTIA-UHFFFAOYSA-N
MW378.58 g/mol
LogP5.29
Rot. Bonds17

About 1-methoxy-1-oxooctadecane-2-sulfonic acid

1-methoxy-1-oxooctadecane-2-sulfonic acid (PubChem CID 18317) has the molecular formula C19H38O5S and a molecular weight of 378.58 g/mol. Its IUPAC name is 1-methoxy-1-oxooctadecane-2-sulfonic acid.

Molecular Properties

Compound Name1-methoxy-1-oxooctadecane-2-sulfonic acid
PubChem CID18317
Molecular FormulaC19H38O5S
Molecular Weight378.58 g/mol
Exact Mass378.24
IUPAC Name1-methoxy-1-oxooctadecane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C19H38O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23/h18H,3-17H2,1-2H3,(H,21,22,23)
InChIKeyNRCIPQBRBAFTIA-UHFFFAOYSA-N
XLogP5.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Butanedioic acid, sulfo-, 1,4-dioctyl ester
CID 15426
dodecanoic acid, 2-sulfoethyl ester, sodium salt
CID 23668826
Sodium Methyl 2-Sulfolaurate
CID 23691031
2-Sulphopalmitic acid
CID 74509
Sodium Myristoyl Isethionate
CID 73415784
Octadecanoic acid, sulfo-, sodium salt (1:?)
CID 23675887
Methyl alpha-sulfolaurate sodium salt
CID 87064044
Octadecanoic acid, 2-sulfo-, 1-methyl ester, sodium salt (1:1)
CID 517098
Tetradecanoic acid, 2-sulfo-, 1-methyl ester, sodium salt (1:1)
CID 23691032
Hexadecanoic acid, 2-sulfo-, 1-methyl ester, sodium salt (1:1)
CID 23695543
Octadecanoic acid, 2-sulfo-, sodium salt (1:2)
CID 110713
Disodium 2-sulfopalmitate
CID 110731

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxooctadecane-2-sulfonic acid?
The IUPAC name of 1-methoxy-1-oxooctadecane-2-sulfonic acid (CID 18317) is 1-methoxy-1-oxooctadecane-2-sulfonic acid.
What is the SMILES notation for 1-methoxy-1-oxooctadecane-2-sulfonic acid?
The canonical SMILES for 1-methoxy-1-oxooctadecane-2-sulfonic acid is CCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of 1-methoxy-1-oxooctadecane-2-sulfonic acid?
The InChIKey is NRCIPQBRBAFTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23/h18H,3-17H2,1-2H3,(H,21,22,23).
What are the key properties of 1-methoxy-1-oxooctadecane-2-sulfonic acid?
1-methoxy-1-oxooctadecane-2-sulfonic acid has a molecular weight of 378.58 g/mol, XLogP of 5.29, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxooctadecane-2-sulfonic acid is sourced from PubChem (CID 18317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).