2-methylpropyl nonadec-1-ene-1-sulfonate

C23H46O3S — CID 175753595

IUPAC2-methylpropyl nonadec-1-ene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC=CS(=O)(=O)OCC(C)C
InChIInChI=1S/C23H46O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(24,25)26-22-23(2)3/h20-21,23H,4-19,22H2,1-3H3
InChIKeyRQVQYWKLCFSNBT-UHFFFAOYSA-N
MW402.69 g/mol
LogP7.76
Rot. Bonds20

About 2-methylpropyl nonadec-1-ene-1-sulfonate

2-methylpropyl nonadec-1-ene-1-sulfonate (PubChem CID 175753595) has the molecular formula C23H46O3S and a molecular weight of 402.69 g/mol. Its IUPAC name is 2-methylpropyl nonadec-1-ene-1-sulfonate.

Molecular Properties

Compound Name2-methylpropyl nonadec-1-ene-1-sulfonate
PubChem CID175753595
Molecular FormulaC23H46O3S
Molecular Weight402.69 g/mol
Exact Mass402.32
IUPAC Name2-methylpropyl nonadec-1-ene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC=CS(=O)(=O)OCC(C)C
InChIInChI=1S/C23H46O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(24,25)26-22-23(2)3/h20-21,23H,4-19,22H2,1-3H3
InChIKeyRQVQYWKLCFSNBT-UHFFFAOYSA-N
XLogP7.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

dodecyl dodec-1-ene-1-sulfonate
CID 170848113
CID 172829566
CID 172829566
disodium;hydride;tetradec-1-enylsulfonyl tetradec-1-ene-1-sulfonate
CID 173209963
1-(bromomethylsulfonyl)dec-1-ene
CID 54400319
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
(E)-octadec-1-ene-1-sulfonic acid
CID 6437334
lithium;hydride;tetradec-1-ene-1-sulfonic acid
CID 173398545
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
sodium;hydride;oct-1-ene-1-sulfonic acid
CID 173113775
prop-2-enyl pent-1-ene-1-sulfonate
CID 123535532
(E)-20-methyloctacos-4-ene
CID 173194294
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl nonadec-1-ene-1-sulfonate?
The IUPAC name of 2-methylpropyl nonadec-1-ene-1-sulfonate (CID 175753595) is 2-methylpropyl nonadec-1-ene-1-sulfonate.
What is the SMILES notation for 2-methylpropyl nonadec-1-ene-1-sulfonate?
The canonical SMILES for 2-methylpropyl nonadec-1-ene-1-sulfonate is CCCCCCCCCCCCCCCCCC=CS(=O)(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl nonadec-1-ene-1-sulfonate?
The InChIKey is RQVQYWKLCFSNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(24,25)26-22-23(2)3/h20-21,23H,4-19,22H2,1-3H3.
What are the key properties of 2-methylpropyl nonadec-1-ene-1-sulfonate?
2-methylpropyl nonadec-1-ene-1-sulfonate has a molecular weight of 402.69 g/mol, XLogP of 7.76, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl nonadec-1-ene-1-sulfonate is sourced from PubChem (CID 175753595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).