methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate

C12H9ClO4S2 — CID 22998471

IUPACmethyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(S(=O)(=O)Cl)s2)cc1
InChIInChI=1S/C12H9ClO4S2/c1-17-12(14)9-4-2-8(3-5-9)10-6-7-11(18-10)19(13,15)16/h2-7H,1H3
InChIKeyMBBCOSWASKYDRO-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.13
Rot. Bonds3

About methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate

methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate (PubChem CID 22998471) has the molecular formula C12H9ClO4S2 and a molecular weight of 316.79 g/mol. Its IUPAC name is methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate
PubChem CID22998471
Molecular FormulaC12H9ClO4S2
Molecular Weight316.79 g/mol
Exact Mass315.96
IUPAC Namemethyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(S(=O)(=O)Cl)s2)cc1
InChIInChI=1S/C12H9ClO4S2/c1-17-12(14)9-4-2-8(3-5-9)10-6-7-11(18-10)19(13,15)16/h2-7H,1H3
InChIKeyMBBCOSWASKYDRO-UHFFFAOYSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methoxyphenyl)thiophene-2-sulfonyl chloride
CID 22998474
methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate
CID 66742298
methyl 4-(5-trimethylsilylthiophen-2-yl)benzoate
CID 46180144
5-(4-propan-2-ylphenyl)thiophene-2-sulfonyl chloride
CID 22998503
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 5-chlorosulfonylthiophene-3-carboxylate
CID 43414198
4-(5-ethylsulfonylthiophen-2-yl)benzoic acid
CID 59264655
methyl 6-[5-(4-methoxyphenyl)thiophen-2-yl]naphthalene-2-carboxylate
CID 69360767
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate?
The IUPAC name of methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate (CID 22998471) is methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate is COC(=O)c1ccc(-c2ccc(S(=O)(=O)Cl)s2)cc1.
What is the InChIKey of methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate?
The InChIKey is MBBCOSWASKYDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4S2/c1-17-12(14)9-4-2-8(3-5-9)10-6-7-11(18-10)19(13,15)16/h2-7H,1H3.
What are the key properties of methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate?
methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate has a molecular weight of 316.79 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate is sourced from PubChem (CID 22998471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).