(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate

C13H17ClO5S — CID 106668652

IUPAC(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClO5S/c1-13(2,18-3)7-8-19-12(15)10-5-4-6-11(9-10)20(14,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyQXNWUSNVMJUWSF-UHFFFAOYSA-N
MW320.79 g/mol
LogP2.59
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate

(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate (PubChem CID 106668652) has the molecular formula C13H17ClO5S and a molecular weight of 320.79 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
PubChem CID106668652
Molecular FormulaC13H17ClO5S
Molecular Weight320.79 g/mol
Exact Mass320.05
IUPAC Name(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClO5S/c1-13(2,18-3)7-8-19-12(15)10-5-4-6-11(9-10)20(14,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyQXNWUSNVMJUWSF-UHFFFAOYSA-N
XLogP2.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
heptyl 3-chlorosulfonylbenzoate
CID 65374308
(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate
CID 102979041
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate
CID 102979048
3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid
CID 130398566
(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate
CID 102979052
3-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 113470453
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
3-chlorosulfonylbenzoic acid;hydrochloride
CID 87060062
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate (CID 106668652) is (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate is COC(C)(C)CCOC(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate?
The InChIKey is QXNWUSNVMJUWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5S/c1-13(2,18-3)7-8-19-12(15)10-5-4-6-11(9-10)20(14,16)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate?
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate has a molecular weight of 320.79 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate is sourced from PubChem (CID 106668652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).