4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene

C10H9ClO2S — CID 82368776

IUPAC4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C10H9ClO2S/c1-3-6-14(12,13)10-7-9(11)5-4-8(10)2/h1,4-5,7H,6H2,2H3
InChIKeyUKLCZTSNRCZIOI-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.06
Rot. Bonds2

About 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene

4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene (PubChem CID 82368776) has the molecular formula C10H9ClO2S and a molecular weight of 228.70 g/mol. Its IUPAC name is 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene.

Molecular Properties

Compound Name4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene
PubChem CID82368776
Molecular FormulaC10H9ClO2S
Molecular Weight228.70 g/mol
Exact Mass228.00
IUPAC Name4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C10H9ClO2S/c1-3-6-14(12,13)10-7-9(11)5-4-8(10)2/h1,4-5,7H,6H2,2H3
InChIKeyUKLCZTSNRCZIOI-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
5-chloro-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62659311
1,3-dimethyl-5-prop-2-ynylsulfonylbenzene
CID 82368820
N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline
CID 82368797
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
2-chloro-1-methoxy-4-prop-2-ynylsulfonylbenzene
CID 82368780
5-chloro-2-methyl-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 55100686
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
2-(5-bromo-2-methylphenyl)sulfonylacetonitrile
CID 116853748
1-ethyl-2-prop-2-ynylsulfonylbenzene
CID 82368760
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
5-chloro-N-(2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 43502330

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene?
The IUPAC name of 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene (CID 82368776) is 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene.
What is the SMILES notation for 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene?
The canonical SMILES for 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene is C#CCS(=O)(=O)c1cc(Cl)ccc1C.
What is the InChIKey of 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene?
The InChIKey is UKLCZTSNRCZIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2S/c1-3-6-14(12,13)10-7-9(11)5-4-8(10)2/h1,4-5,7H,6H2,2H3.
What are the key properties of 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene?
4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene has a molecular weight of 228.70 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-2-prop-2-ynylsulfonylbenzene is sourced from PubChem (CID 82368776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).