3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate

C14H18ClNO7S — CID 175246771

IUPAC3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)(C)C)c(N)c(S(=O)(=O)Cl)c1OC
InChIInChI=1S/C14H18ClNO7S/c1-14(2,3)23-13(18)7-6-8(12(17)22-5)10(21-4)11(9(7)16)24(15,19)20/h6H,16H2,1-5H3
InChIKeyQZHVUZABOKBXIG-UHFFFAOYSA-N
MW379.82 g/mol
LogP1.95
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate

3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate (PubChem CID 175246771) has the molecular formula C14H18ClNO7S and a molecular weight of 379.82 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate
PubChem CID175246771
Molecular FormulaC14H18ClNO7S
Molecular Weight379.82 g/mol
Exact Mass379.05
IUPAC Name3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)(C)C)c(N)c(S(=O)(=O)Cl)c1OC
InChIInChI=1S/C14H18ClNO7S/c1-14(2,3)23-13(18)7-6-8(12(17)22-5)10(21-4)11(9(7)16)24(15,19)20/h6H,16H2,1-5H3
InChIKeyQZHVUZABOKBXIG-UHFFFAOYSA-N
XLogP1.95
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
CID 546774
3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
CID 151708912
2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate
CID 71224690
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
tert-butyl 2,3-diamino-5-methylbenzoate
CID 81443568
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
CID 84734505
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
tert-butyl 2-amino-4-sulfamoylbenzoate
CID 66935050

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate (CID 175246771) is 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC(C)(C)C)c(N)c(S(=O)(=O)Cl)c1OC.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate?
The InChIKey is QZHVUZABOKBXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO7S/c1-14(2,3)23-13(18)7-6-8(12(17)22-5)10(21-4)11(9(7)16)24(15,19)20/h6H,16H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate?
3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate has a molecular weight of 379.82 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 175246771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).