(E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid

C8H15ClO3S — CID 147202609

IUPAC(E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid
SMILESCCC/C(C)=C(/Cl)CCS(=O)(=O)O
InChIInChI=1S/C8H15ClO3S/c1-3-4-7(2)8(9)5-6-13(10,11)12/h3-6H2,1-2H3,(H,10,11,12)/b8-7+
InChIKeyCDPWHWNALGTROU-BQYQJAHWSA-N
MW226.72 g/mol
LogP2.58
Rot. Bonds5

About (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid

(E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid (PubChem CID 147202609) has the molecular formula C8H15ClO3S and a molecular weight of 226.72 g/mol. Its IUPAC name is (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid
PubChem CID147202609
Molecular FormulaC8H15ClO3S
Molecular Weight226.72 g/mol
Exact Mass226.04
IUPAC Name(E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid
SMILESCCC/C(C)=C(/Cl)CCS(=O)(=O)O
InChIInChI=1S/C8H15ClO3S/c1-3-4-7(2)8(9)5-6-13(10,11)12/h3-6H2,1-2H3,(H,10,11,12)/b8-7+
InChIKeyCDPWHWNALGTROU-BQYQJAHWSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.72
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
3-chlorobut-3-ene-1-sulfonic acid
CID 21496842
(E)-4,5-dimethyloct-4-ene
CID 12714364
ethane-1,2-disulfonic acid;methane
CID 161397392
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
hydrazine;propane-1-sulfonic acid
CID 159325511
CID 172853428
CID 172853428
butane-1-sulfonic acid;sulfane
CID 174687882
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
acetic acid;butane-1-sulfonic acid
CID 87107908
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid?
The IUPAC name of (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid (CID 147202609) is (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid.
What is the SMILES notation for (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid?
The canonical SMILES for (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid is CCC/C(C)=C(/Cl)CCS(=O)(=O)O.
What is the InChIKey of (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid?
The InChIKey is CDPWHWNALGTROU-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H15ClO3S/c1-3-4-7(2)8(9)5-6-13(10,11)12/h3-6H2,1-2H3,(H,10,11,12)/b8-7+.
What are the key properties of (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid?
(E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid has a molecular weight of 226.72 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-4-methylhept-3-ene-1-sulfonic acid is sourced from PubChem (CID 147202609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).