2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid

C12H14FNO5S — CID 62988361

IUPAC2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCOCC2)ccc1F
InChIInChI=1S/C12H14FNO5S/c13-11-3-2-9(8-10(11)12(15)16)20(17,18)14-4-1-6-19-7-5-14/h2-3,8H,1,4-7H2,(H,15,16)
InChIKeySZSJAVQYNCXFSB-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.93
Rot. Bonds3

About 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid

2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid (PubChem CID 62988361) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
PubChem CID62988361
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCOCC2)ccc1F
InChIInChI=1S/C12H14FNO5S/c13-11-3-2-9(8-10(11)12(15)16)20(17,18)14-4-1-6-19-7-5-14/h2-3,8H,1,4-7H2,(H,15,16)
InChIKeySZSJAVQYNCXFSB-UHFFFAOYSA-N
XLogP0.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-benzhydryl-2-fluoro-N-methyl-5-morpholin-4-ylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid (CID 62988361) is 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCOCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid?
The InChIKey is SZSJAVQYNCXFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c13-11-3-2-9(8-10(11)12(15)16)20(17,18)14-4-1-6-19-7-5-14/h2-3,8H,1,4-7H2,(H,15,16).
What are the key properties of 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid?
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid has a molecular weight of 303.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid is sourced from PubChem (CID 62988361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).