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

C12H14FNO4S2 — CID 61073207

IUPAC2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCSCC2)ccc1F
InChIInChI=1S/C12H14FNO4S2/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)
InChIKeyICBIAQFIRHDUPA-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.65
Rot. Bonds3

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

2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid (PubChem CID 61073207) has the molecular formula C12H14FNO4S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
PubChem CID61073207
Molecular FormulaC12H14FNO4S2
Molecular Weight319.38 g/mol
Exact Mass319.03
IUPAC Name2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCSCC2)ccc1F
InChIInChI=1S/C12H14FNO4S2/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)
InChIKeyICBIAQFIRHDUPA-UHFFFAOYSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
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CID 22012947
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
4-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61418861
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 20506103
3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 104654542
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 107091043
2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45292563
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid?
The IUPAC name of 2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid (CID 61073207) is 2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCSCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid?
The InChIKey is ICBIAQFIRHDUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S2/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-thiazepan-4-ylsulfonyl)benzoic acid?
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 1.65, 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-thiazepan-4-ylsulfonyl)benzoic acid is sourced from PubChem (CID 61073207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).