4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate

C12H17ClO4S2 — CID 112676798

IUPAC4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClO4S2/c1-8(2)5-4-6-17-12(14)10-7-11(9(3)18-10)19(13,15)16/h7-8H,4-6H2,1-3H3
InChIKeyLPTHNBQXQRAHBX-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.58
Rot. Bonds6

About 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate

4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate (PubChem CID 112676798) has the molecular formula C12H17ClO4S2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
PubChem CID112676798
Molecular FormulaC12H17ClO4S2
Molecular Weight324.85 g/mol
Exact Mass324.03
IUPAC Name4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCCC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClO4S2/c1-8(2)5-4-6-17-12(14)10-7-11(9(3)18-10)19(13,15)16/h7-8H,4-6H2,1-3H3
InChIKeyLPTHNBQXQRAHBX-UHFFFAOYSA-N
XLogP3.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-Thiophenedicarboxylic acid, 2,5-dimethyl ester
CID 598246
2-Thiophenecarboxylic acid, 3-(chlorosulfonyl)-, methyl ester
CID 2736733
Methyl 4-(isopropylsulfonyl)-5-(methylsulfinyl)thiophene-2-carboxylate
CID 536451
Methyl 5-(chlorosulfonyl)thiophene-2-carboxylate
CID 13425717
Methyl 4-(chlorosulfonyl)-2-thiophenecarboxylate
CID 13425718
Methyl 4-(chlorosulfonyl)-5-methylthiophene-2-carboxylate
CID 84708334
Methyl 5-(chlorosulfonyl)-2-methylthiophene-3-carboxylate
CID 131317184
Ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate
CID 2820386
Thiophene-2-carboxylic acid, 4-isopropylsulfonyl-5-methylsulfonyl-, methyl ester
CID 539480
Butyl 5-methylthiophene-2-carboxylate
CID 268909
Methyl 4,5-dimethylthiophene-2-carboxylate
CID 10012331
Ethyl 5-methyl-2-thiophenecarboxylate
CID 11019293

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
The IUPAC name of 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate (CID 112676798) is 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCCCC(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
The InChIKey is LPTHNBQXQRAHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4S2/c1-8(2)5-4-6-17-12(14)10-7-11(9(3)18-10)19(13,15)16/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate has a molecular weight of 324.85 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 112676798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).