thian-4-yl 4-nitrobenzenesulfonate

C11H13NO5S2 — CID 86076436

IUPACthian-4-yl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OC2CCSCC2)cc1
InChIInChI=1S/C11H13NO5S2/c13-12(14)9-1-3-11(4-2-9)19(15,16)17-10-5-7-18-8-6-10/h1-4,10H,5-8H2
InChIKeyZAURITJIDVRCQQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.20
Rot. Bonds4

About thian-4-yl 4-nitrobenzenesulfonate

thian-4-yl 4-nitrobenzenesulfonate (PubChem CID 86076436) has the molecular formula C11H13NO5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is thian-4-yl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Namethian-4-yl 4-nitrobenzenesulfonate
PubChem CID86076436
Molecular FormulaC11H13NO5S2
Molecular Weight303.36 g/mol
Exact Mass303.02
IUPAC Namethian-4-yl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OC2CCSCC2)cc1
InChIInChI=1S/C11H13NO5S2/c13-12(14)9-1-3-11(4-2-9)19(15,16)17-10-5-7-18-8-6-10/h1-4,10H,5-8H2
InChIKeyZAURITJIDVRCQQ-UHFFFAOYSA-N
XLogP2.20
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
(2-methoxycyclopentyl) 4-nitrobenzenesulfonate
CID 175123740
[(1S,2S)-2-methoxycyclopentyl] 4-nitrobenzenesulfonate
CID 150313419
[(3S)-1-but-2-enoylpiperidin-3-yl] 4-nitrobenzenesulfonate
CID 141407070
[(3aR,4R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4-yl] 4-nitrobenzenesulfonate
CID 125468004
[(1R,2S)-2-azidocyclopentyl] 4-nitrobenzenesulfonate
CID 142667563
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
2-[(1R)-cyclooct-4-en-1-yl]oxyethyl 4-nitrobenzenesulfonate
CID 123624945
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
cyclopropyl 4-(methylamino)benzenesulfonate
CID 174529833

Frequently Asked Questions

What is the IUPAC name of thian-4-yl 4-nitrobenzenesulfonate?
The IUPAC name of thian-4-yl 4-nitrobenzenesulfonate (CID 86076436) is thian-4-yl 4-nitrobenzenesulfonate.
What is the SMILES notation for thian-4-yl 4-nitrobenzenesulfonate?
The canonical SMILES for thian-4-yl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OC2CCSCC2)cc1.
What is the InChIKey of thian-4-yl 4-nitrobenzenesulfonate?
The InChIKey is ZAURITJIDVRCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S2/c13-12(14)9-1-3-11(4-2-9)19(15,16)17-10-5-7-18-8-6-10/h1-4,10H,5-8H2.
What are the key properties of thian-4-yl 4-nitrobenzenesulfonate?
thian-4-yl 4-nitrobenzenesulfonate has a molecular weight of 303.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thian-4-yl 4-nitrobenzenesulfonate is sourced from PubChem (CID 86076436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).