ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate

C10H11ClO6S2 — CID 43436771

IUPACethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
SMILESCCOC(=O)c1cc(S(C)(=O)=O)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H11ClO6S2/c1-3-17-10(12)7-4-8(18(2,13)14)6-9(5-7)19(11,15)16/h4-6H,3H2,1-2H3
InChIKeyDIJBQMKBJXHONR-UHFFFAOYSA-N
MW326.78 g/mol
LogP1.19
Rot. Bonds4

About ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate

ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate (PubChem CID 43436771) has the molecular formula C10H11ClO6S2 and a molecular weight of 326.78 g/mol. Its IUPAC name is ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
PubChem CID43436771
Molecular FormulaC10H11ClO6S2
Molecular Weight326.78 g/mol
Exact Mass325.97
IUPAC Nameethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
SMILESCCOC(=O)c1cc(S(C)(=O)=O)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C10H11ClO6S2/c1-3-17-10(12)7-4-8(18(2,13)14)6-9(5-7)19(11,15)16/h4-6H,3H2,1-2H3
InChIKeyDIJBQMKBJXHONR-UHFFFAOYSA-N
XLogP1.19
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572
ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814734
ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814718
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate?
The IUPAC name of ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate (CID 43436771) is ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate.
What is the SMILES notation for ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate?
The canonical SMILES for ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate is CCOC(=O)c1cc(S(C)(=O)=O)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate?
The InChIKey is DIJBQMKBJXHONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO6S2/c1-3-17-10(12)7-4-8(18(2,13)14)6-9(5-7)19(11,15)16/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate?
ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate has a molecular weight of 326.78 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 43436771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).