(1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene

C12H13ClO2S — CID 134922038

IUPAC(1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene
SMILESCCC(C)=C=C(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13ClO2S/c1-3-10(2)9-12(13)16(14,15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
InChIKeyFXUVCPTUWZLOOL-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.50
Rot. Bonds3

About (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene

(1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene (PubChem CID 134922038) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene.

Molecular Properties

Compound Name(1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene
PubChem CID134922038
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Name(1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene
SMILESCCC(C)=C=C(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13ClO2S/c1-3-10(2)9-12(13)16(14,15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
InChIKeyFXUVCPTUWZLOOL-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(2,2-dichloro-1-isothiocyanatoethenyl)sulfonylbenzene
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CID 102428967
N-(benzenesulfonyl)-N-ethylacetamide
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2-chloroprop-1-enylsulfonylbenzene
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benzenesulfonyl propaneperoxoate
CID 174565875
[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene
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Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene?
The IUPAC name of (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene (CID 134922038) is (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene.
What is the SMILES notation for (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene?
The canonical SMILES for (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene is CCC(C)=C=C(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene?
The InChIKey is FXUVCPTUWZLOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-3-10(2)9-12(13)16(14,15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3.
What are the key properties of (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene?
(1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene has a molecular weight of 256.75 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-methylpenta-1,2-dienyl)sulfonylbenzene is sourced from PubChem (CID 134922038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).