1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate

C13H17ClO6S — CID 65374161

IUPAC1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OC(C)COC)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17ClO6S/c1-9(7-18-2)20-13(15)10-4-5-11(8-19-3)12(6-10)21(14,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeySEGDECNZTWCIEE-UHFFFAOYSA-N
MW336.79 g/mol
LogP1.95
Rot. Bonds7

About 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate

1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate (PubChem CID 65374161) has the molecular formula C13H17ClO6S and a molecular weight of 336.79 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
PubChem CID65374161
Molecular FormulaC13H17ClO6S
Molecular Weight336.79 g/mol
Exact Mass336.04
IUPAC Name1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OC(C)COC)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17ClO6S/c1-9(7-18-2)20-13(15)10-4-5-11(8-19-3)12(6-10)21(14,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeySEGDECNZTWCIEE-UHFFFAOYSA-N
XLogP1.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65395963
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
5-[ethyl(propan-2-yl)carbamoyl]-2-(methoxymethyl)benzenesulfonyl chloride
CID 65370308
5-(butan-2-ylcarbamoyl)-2-(methoxymethyl)benzenesulfonyl chloride
CID 65368758
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892
2-(methoxymethyl)-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367566
4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65375121
oxolan-3-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65375309
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
CID 65382054
2-ethyl-5-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65397858

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate?
The IUPAC name of 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate (CID 65374161) is 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate?
The canonical SMILES for 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OC(C)COC)cc1S(=O)(=O)Cl.
What is the InChIKey of 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate?
The InChIKey is SEGDECNZTWCIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO6S/c1-9(7-18-2)20-13(15)10-4-5-11(8-19-3)12(6-10)21(14,16)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate?
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate has a molecular weight of 336.79 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate is sourced from PubChem (CID 65374161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).