dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate

C20H25ClO6S — CID 170992105

IUPACdicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
SMILESO=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C20H25ClO6S/c21-28(24,25)18-12-14(19(22)26-16-7-3-1-4-8-16)11-15(13-18)20(23)27-17-9-5-2-6-10-17/h11-13,16-17H,1-10H2
InChIKeyBSGJOUOMKUVLLG-UHFFFAOYSA-N
MW428.93 g/mol
LogP4.59
Rot. Bonds5

About dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate

dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate (PubChem CID 170992105) has the molecular formula C20H25ClO6S and a molecular weight of 428.93 g/mol. Its IUPAC name is dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
PubChem CID170992105
Molecular FormulaC20H25ClO6S
Molecular Weight428.93 g/mol
Exact Mass428.11
IUPAC Namedicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
SMILESO=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C20H25ClO6S/c21-28(24,25)18-12-14(19(22)26-16-7-3-1-4-8-16)11-15(13-18)20(23)27-17-9-5-2-6-10-17/h11-13,16-17H,1-10H2
InChIKeyBSGJOUOMKUVLLG-UHFFFAOYSA-N
XLogP4.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl 3-chlorosulfonyl-5-fluorobenzoate
CID 65398298
cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate
CID 65375108
dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
CID 22679066
cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate
CID 65375874
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate
CID 65373350
(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate
CID 65373933
cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65397331
cyclohexyl 2,6-dichloropyridine-4-carboxylate
CID 22157828
dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
CID 23514853
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate (CID 170992105) is dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate is O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate?
The InChIKey is BSGJOUOMKUVLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO6S/c21-28(24,25)18-12-14(19(22)26-16-7-3-1-4-8-16)11-15(13-18)20(23)27-17-9-5-2-6-10-17/h11-13,16-17H,1-10H2.
What are the key properties of dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate?
dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate has a molecular weight of 428.93 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 170992105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).