3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate

C17H18FNO5S3 — CID 57275718

IUPAC3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(=O)(=O)CCCN2CSc3ccc(F)cc32)cc1
InChIInChI=1S/C17H18FNO5S3/c1-13-3-6-15(7-4-13)27(22,23)24-26(20,21)10-2-9-19-12-25-17-8-5-14(18)11-16(17)19/h3-8,11H,2,9-10,12H2,1H3
InChIKeyGXBAZZWAYQXNAH-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.13
Rot. Bonds7

About 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate

3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate (PubChem CID 57275718) has the molecular formula C17H18FNO5S3 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate
PubChem CID57275718
Molecular FormulaC17H18FNO5S3
Molecular Weight431.53 g/mol
Exact Mass431.03
IUPAC Name3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(=O)(=O)CCCN2CSc3ccc(F)cc32)cc1
InChIInChI=1S/C17H18FNO5S3/c1-13-3-6-15(7-4-13)27(22,23)24-26(20,21)10-2-9-19-12-25-17-8-5-14(18)11-16(17)19/h3-8,11H,2,9-10,12H2,1H3
InChIKeyGXBAZZWAYQXNAH-UHFFFAOYSA-N
XLogP3.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate (CID 57275718) is 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OS(=O)(=O)CCCN2CSc3ccc(F)cc32)cc1.
What is the InChIKey of 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate?
The InChIKey is GXBAZZWAYQXNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO5S3/c1-13-3-6-15(7-4-13)27(22,23)24-26(20,21)10-2-9-19-12-25-17-8-5-14(18)11-16(17)19/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate?
3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate has a molecular weight of 431.53 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57275718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).