4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride

C14H16ClNO3S — CID 83173786

IUPAC4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride
SMILESC=CCn1cc(S(=O)(=O)Cl)c2c(OC(C)C)cccc21
InChIInChI=1S/C14H16ClNO3S/c1-4-8-16-9-13(20(15,17)18)14-11(16)6-5-7-12(14)19-10(2)3/h4-7,9-10H,1,8H2,2-3H3
InChIKeyVFXHVHKPMWJJLX-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.54
Rot. Bonds5

About 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride

4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride (PubChem CID 83173786) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride
PubChem CID83173786
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride
SMILESC=CCn1cc(S(=O)(=O)Cl)c2c(OC(C)C)cccc21
InChIInChI=1S/C14H16ClNO3S/c1-4-8-16-9-13(20(15,17)18)14-11(16)6-5-7-12(14)19-10(2)3/h4-7,9-10H,1,8H2,2-3H3
InChIKeyVFXHVHKPMWJJLX-UHFFFAOYSA-N
XLogP3.54
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride?
The IUPAC name of 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride (CID 83173786) is 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride.
What is the SMILES notation for 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride?
The canonical SMILES for 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride is C=CCn1cc(S(=O)(=O)Cl)c2c(OC(C)C)cccc21.
What is the InChIKey of 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride?
The InChIKey is VFXHVHKPMWJJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-4-8-16-9-13(20(15,17)18)14-11(16)6-5-7-12(14)19-10(2)3/h4-7,9-10H,1,8H2,2-3H3.
What are the key properties of 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride?
4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride has a molecular weight of 313.81 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-1-prop-2-enylindole-3-sulfonyl chloride is sourced from PubChem (CID 83173786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).