(3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid

C12H24O3S — CID 22872578

IUPAC(3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid
SMILESCC(C)=CCC[C@H](C)[C@H](C)CCS(=O)(=O)O
InChIInChI=1S/C12H24O3S/c1-10(2)6-5-7-11(3)12(4)8-9-16(13,14)15/h6,11-12H,5,7-9H2,1-4H3,(H,13,14,15)/t11-,12+/m0/s1
InChIKeyJVVRHADREROOEJ-NWDGAFQWSA-N
MW248.39 g/mol
LogP3.28
Rot. Bonds7

About (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid

(3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid (PubChem CID 22872578) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid.

Molecular Properties

Compound Name(3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid
PubChem CID22872578
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name(3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid
SMILESCC(C)=CCC[C@H](C)[C@H](C)CCS(=O)(=O)O
InChIInChI=1S/C12H24O3S/c1-10(2)6-5-7-11(3)12(4)8-9-16(13,14)15/h6,11-12H,5,7-9H2,1-4H3,(H,13,14,15)/t11-,12+/m0/s1
InChIKeyJVVRHADREROOEJ-NWDGAFQWSA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid?
The IUPAC name of (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid (CID 22872578) is (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid.
What is the SMILES notation for (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid?
The canonical SMILES for (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid is CC(C)=CCC[C@H](C)[C@H](C)CCS(=O)(=O)O.
What is the InChIKey of (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid?
The InChIKey is JVVRHADREROOEJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H24O3S/c1-10(2)6-5-7-11(3)12(4)8-9-16(13,14)15/h6,11-12H,5,7-9H2,1-4H3,(H,13,14,15)/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid?
(3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid has a molecular weight of 248.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid is sourced from PubChem (CID 22872578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).