2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid

C11H14F5NO4S2 — CID 153282074

IUPAC2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESCC(C)(C)S(=O)(=O)Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H14F5NO4S2/c1-11(2,3)22(20,21)17-9-6-7(23(12,13,14,15)16)4-5-8(9)10(18)19/h4-6,17H,1-3H3,(H,18,19)
InChIKeyGVYKRIASFPMXHB-UHFFFAOYSA-N
MW383.36 g/mol
LogP4.58
Rot. Bonds4

About 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid

2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid (PubChem CID 153282074) has the molecular formula C11H14F5NO4S2 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid
PubChem CID153282074
Molecular FormulaC11H14F5NO4S2
Molecular Weight383.36 g/mol
Exact Mass383.03
IUPAC Name2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESCC(C)(C)S(=O)(=O)Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H14F5NO4S2/c1-11(2,3)22(20,21)17-9-6-7(23(12,13,14,15)16)4-5-8(9)10(18)19/h4-6,17H,1-3H3,(H,18,19)
InChIKeyGVYKRIASFPMXHB-UHFFFAOYSA-N
XLogP4.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylsulfonylamino)-4-chlorobenzoic acid
CID 63688405
2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
CID 113303117
3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid
CID 63688592
4-fluoro-2-(methylsulfamoylamino)benzoic acid
CID 114805322
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
6-(tert-butylsulfonylamino)pyridine-3-carboxylic acid
CID 55232021
4-fluoro-2-(sulfamoylamino)benzoic acid
CID 24710459
4-chloro-2-(methylsulfamoylamino)benzoic acid
CID 114805243
2-methoxy-5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfamoyl]benzoic acid
CID 86786581
4-amino-2-(difluoromethylsulfonylamino)benzoic acid
CID 63116164
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795
4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114805323

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid?
The IUPAC name of 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid (CID 153282074) is 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid.
What is the SMILES notation for 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid?
The canonical SMILES for 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid is CC(C)(C)S(=O)(=O)Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid?
The InChIKey is GVYKRIASFPMXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F5NO4S2/c1-11(2,3)22(20,21)17-9-6-7(23(12,13,14,15)16)4-5-8(9)10(18)19/h4-6,17H,1-3H3,(H,18,19).
What are the key properties of 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid?
2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid has a molecular weight of 383.36 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylamino)-4-(pentafluoro-λ6-sulfanyl)benzoic acid is sourced from PubChem (CID 153282074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).