(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate

C20H25NO6S2 — CID 32737743

IUPAC(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C20H25NO6S2/c1-20(2,3)16-4-6-17(7-5-16)27-29(24,25)19-10-8-18(9-11-19)28(22,23)21-12-14-26-15-13-21/h4-11H,12-15H2,1-3H3
InChIKeyMXHGTTJZRANXNR-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.77
Rot. Bonds5

About (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate

(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate (PubChem CID 32737743) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate
PubChem CID32737743
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Name(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C20H25NO6S2/c1-20(2,3)16-4-6-17(7-5-16)27-29(24,25)19-10-8-18(9-11-19)28(22,23)21-12-14-26-15-13-21/h4-11H,12-15H2,1-3H3
InChIKeyMXHGTTJZRANXNR-UHFFFAOYSA-N
XLogP2.77
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
2-(4-tert-butylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 25483949
4-[4-(4-bromophenoxy)phenyl]sulfonylmorpholine
CID 1257549
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
(2R)-2-(4-morpholin-4-ylsulfonylphenoxy)propanenitrile
CID 9332211
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31190301
4-[4-(4-methoxy-2-morpholin-4-ylsulfonylphenyl)phenyl]sulfonylmorpholine
CID 71671443
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
4-(4-tert-butylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 91029877
2-bromo-4-tert-butyl-6-[(4-morpholin-4-ylsulfonylphenyl)diazenyl]phenol
CID 4537341
4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]sulfonylmorpholine
CID 34198649

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate?
The IUPAC name of (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate (CID 32737743) is (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate?
The canonical SMILES for (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate is CC(C)(C)c1ccc(OS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate?
The InChIKey is MXHGTTJZRANXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S2/c1-20(2,3)16-4-6-17(7-5-16)27-29(24,25)19-10-8-18(9-11-19)28(22,23)21-12-14-26-15-13-21/h4-11H,12-15H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate?
(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate has a molecular weight of 439.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate is sourced from PubChem (CID 32737743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).