(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate

C14H17ClO5S — CID 65374740

IUPAC(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate
SMILESCOC1CCCC(OC(=O)c2cccc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C14H17ClO5S/c1-19-11-5-3-6-12(9-11)20-14(16)10-4-2-7-13(8-10)21(15,17)18/h2,4,7-8,11-12H,3,5-6,9H2,1H3
InChIKeyQKHPIHRTQDERSQ-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.73
Rot. Bonds4

About (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate

(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate (PubChem CID 65374740) has the molecular formula C14H17ClO5S and a molecular weight of 332.81 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate
PubChem CID65374740
Molecular FormulaC14H17ClO5S
Molecular Weight332.81 g/mol
Exact Mass332.05
IUPAC Name(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate
SMILESCOC1CCCC(OC(=O)c2cccc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C14H17ClO5S/c1-19-11-5-3-6-12(9-11)20-14(16)10-4-2-7-13(8-10)21(15,17)18/h2,4,7-8,11-12H,3,5-6,9H2,1H3
InChIKeyQKHPIHRTQDERSQ-UHFFFAOYSA-N
XLogP2.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate?
The IUPAC name of (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate (CID 65374740) is (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate.
What is the SMILES notation for (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate?
The canonical SMILES for (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate is COC1CCCC(OC(=O)c2cccc(S(=O)(=O)Cl)c2)C1.
What is the InChIKey of (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate?
The InChIKey is QKHPIHRTQDERSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5S/c1-19-11-5-3-6-12(9-11)20-14(16)10-4-2-7-13(8-10)21(15,17)18/h2,4,7-8,11-12H,3,5-6,9H2,1H3.
What are the key properties of (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate?
(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate has a molecular weight of 332.81 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 3-chlorosulfonylbenzoate is sourced from PubChem (CID 65374740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).