(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride

C9H8ClNO4S — CID 43532195

IUPAC(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
SMILESCc1ccc(/C=C/S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4S/c1-7-2-3-8(4-5-16(10,14)15)6-9(7)11(12)13/h2-6H,1H3/b5-4+
InChIKeyPFQLYKFNQFUPHP-SNAWJCMRSA-N
MW261.69 g/mol
LogP2.44
Rot. Bonds3

About (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride

(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride (PubChem CID 43532195) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride.

Molecular Properties

Compound Name(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
PubChem CID43532195
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Name(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
SMILESCc1ccc(/C=C/S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4S/c1-7-2-3-8(4-5-16(10,14)15)6-9(7)11(12)13/h2-6H,1H3/b5-4+
InChIKeyPFQLYKFNQFUPHP-SNAWJCMRSA-N
XLogP2.44
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
1-methyl-2-nitro-4-(sulfonylmethyl)benzene
CID 156767498
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
N-(2-methoxyethyl)-3-(4-methyl-3-nitrophenyl)prop-2-en-1-amine
CID 79347646
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
2-(2-nitrophenyl)ethenesulfonyl chloride
CID 54483886
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
4-formyl-2-methyl-6-nitrobenzenesulfonyl chloride
CID 171013609
3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal
CID 79335409
1,4-dimethyl-2-nitrobenzene
CID 20849377

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride?
The IUPAC name of (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride (CID 43532195) is (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride.
What is the SMILES notation for (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride?
The canonical SMILES for (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride is Cc1ccc(/C=C/S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride?
The InChIKey is PFQLYKFNQFUPHP-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c1-7-2-3-8(4-5-16(10,14)15)6-9(7)11(12)13/h2-6H,1H3/b5-4+.
What are the key properties of (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride?
(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride has a molecular weight of 261.69 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride is sourced from PubChem (CID 43532195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).