ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid

C10H18O3S — CID 142867558

IUPACethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid
SMILESC=C(/C=C(C)\C=C/C)S(=O)(=O)O.CC
InChIInChI=1S/C8H12O3S.C2H6/c1-4-5-7(2)6-8(3)12(9,10)11;1-2/h4-6H,3H2,1-2H3,(H,9,10,11);1-2H3/b5-4-,7-6-;
InChIKeyKXXFQGMMOPZHQO-CYSANHHKSA-N
MW218.32 g/mol
LogP2.94
Rot. Bonds3

About ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid

ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid (PubChem CID 142867558) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid.

Molecular Properties

Compound Nameethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid
PubChem CID142867558
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nameethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid
SMILESC=C(/C=C(C)\C=C/C)S(=O)(=O)O.CC
InChIInChI=1S/C8H12O3S.C2H6/c1-4-5-7(2)6-8(3)12(9,10)11;1-2/h4-6H,3H2,1-2H3,(H,9,10,11);1-2H3/b5-4-,7-6-;
InChIKeyKXXFQGMMOPZHQO-CYSANHHKSA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 143375975
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CID 144536479
ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene
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(2E,4E)-3-methylhexa-2,4-dienoyl chloride
CID 58952072
3-methylhexa-2,4-dienoyl chloride
CID 71402233
(Z)-but-2-ene;ethane;(2Z,4Z)-3-methylhexa-2,4-diene
CID 142057667
ethane;(3E)-2-methylpenta-1,3-diene
CID 143682849
ethane;(3Z)-2-methylpenta-1,3-diene
CID 142023424
(4E)-4,6,6-trimethylhepta-2,4-diene
CID 177420463
ethane;ethene;(3Z)-2-methylpenta-1,3-diene
CID 143006667
(2Z,4Z)-4-methyl-6-methylidenedeca-2,4-diene
CID 142960534
ethane;N-[(1E,3Z)-2-methylpenta-1,3-dienyl]methanimine
CID 143747590

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid?
The IUPAC name of ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid (CID 142867558) is ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid.
What is the SMILES notation for ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid?
The canonical SMILES for ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid is C=C(/C=C(C)\C=C/C)S(=O)(=O)O.CC.
What is the InChIKey of ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid?
The InChIKey is KXXFQGMMOPZHQO-CYSANHHKSA-N. The full InChI is InChI=1S/C8H12O3S.C2H6/c1-4-5-7(2)6-8(3)12(9,10)11;1-2/h4-6H,3H2,1-2H3,(H,9,10,11);1-2H3/b5-4-,7-6-;.
What are the key properties of ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid?
ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid has a molecular weight of 218.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-4-methylhepta-1,3,5-triene-2-sulfonic acid is sourced from PubChem (CID 142867558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).