3-butyldec-7-ene-1-sulfonic acid

C14H28O3S — CID 87105090

IUPAC3-butyldec-7-ene-1-sulfonic acid
SMILESCCC=CCCCC(CCCC)CCS(=O)(=O)O
InChIInChI=1S/C14H28O3S/c1-3-5-7-8-9-11-14(10-6-4-2)12-13-18(15,16)17/h5,7,14H,3-4,6,8-13H2,1-2H3,(H,15,16,17)
InChIKeyWSNIGMMJKWKTDV-UHFFFAOYSA-N
MW276.44 g/mol
LogP4.21
Rot. Bonds11

About 3-butyldec-7-ene-1-sulfonic acid

3-butyldec-7-ene-1-sulfonic acid (PubChem CID 87105090) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 3-butyldec-7-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-butyldec-7-ene-1-sulfonic acid
PubChem CID87105090
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name3-butyldec-7-ene-1-sulfonic acid
SMILESCCC=CCCCC(CCCC)CCS(=O)(=O)O
InChIInChI=1S/C14H28O3S/c1-3-5-7-8-9-11-14(10-6-4-2)12-13-18(15,16)17/h5,7,14H,3-4,6,8-13H2,1-2H3,(H,15,16,17)
InChIKeyWSNIGMMJKWKTDV-UHFFFAOYSA-N
XLogP4.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butyldec-7-ene-2-sulfonic acid
CID 173007982
tetradec-3-ene-1-sulfonic acid
CID 54404053
hexadec-4-ene-1-sulfonic acid
CID 54039350
(E)-8-propyldodec-3-en-1-ol
CID 22480549
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
sodium (Z)-2-(2-sulfoethyl)octadec-9-enoate
CID 87091618
5-butyloctadec-9-enoic acid
CID 57247425
(Z)-7-ethylsulfonylhept-3-ene
CID 89382151
sodium 3-butylheptane-1-sulfonate
CID 175269383
(E)-10-propyldocos-5-ene
CID 173194543
(E)-2-propyldec-7-en-1-ol
CID 23074704
(Z)-18-butyldocos-9-enamide
CID 135362896

Frequently Asked Questions

What is the IUPAC name of 3-butyldec-7-ene-1-sulfonic acid?
The IUPAC name of 3-butyldec-7-ene-1-sulfonic acid (CID 87105090) is 3-butyldec-7-ene-1-sulfonic acid.
What is the SMILES notation for 3-butyldec-7-ene-1-sulfonic acid?
The canonical SMILES for 3-butyldec-7-ene-1-sulfonic acid is CCC=CCCCC(CCCC)CCS(=O)(=O)O.
What is the InChIKey of 3-butyldec-7-ene-1-sulfonic acid?
The InChIKey is WSNIGMMJKWKTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-3-5-7-8-9-11-14(10-6-4-2)12-13-18(15,16)17/h5,7,14H,3-4,6,8-13H2,1-2H3,(H,15,16,17).
What are the key properties of 3-butyldec-7-ene-1-sulfonic acid?
3-butyldec-7-ene-1-sulfonic acid has a molecular weight of 276.44 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyldec-7-ene-1-sulfonic acid is sourced from PubChem (CID 87105090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).