2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

C26H46NO4S- — CID 57114329

IUPAC2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1C(C(C)C)N(O)S(=O)[O-]
InChIInChI=1S/C26H47NO4S/c1-9-10-11-12-13-14-17-31-23-16-15-21(26(7,8)19-25(4,5)6)18-22(23)24(20(2)3)27(28)32(29)30/h15-16,18,20,24,28H,9-14,17,19H2,1-8H3,(H,29,30)/p-1
InChIKeyUILWKSJOMSSQDO-UHFFFAOYSA-M
MW468.72 g/mol
LogP7.32
Rot. Bonds14

About 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene

2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 57114329) has the molecular formula C26H46NO4S- and a molecular weight of 468.72 g/mol. Its IUPAC name is 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID57114329
Molecular FormulaC26H46NO4S-
Molecular Weight468.72 g/mol
Exact Mass468.32
IUPAC Name2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1C(C(C)C)N(O)S(=O)[O-]
InChIInChI=1S/C26H47NO4S/c1-9-10-11-12-13-14-17-31-23-16-15-21(26(7,8)19-25(4,5)6)18-22(23)24(20(2)3)27(28)32(29)30/h15-16,18,20,24,28H,9-14,17,19H2,1-8H3,(H,29,30)/p-1
InChIKeyUILWKSJOMSSQDO-UHFFFAOYSA-M
XLogP7.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
CID 23680989
1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
CID 141201801
1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 71404525
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
CID 53439952
2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid
CID 23505386
2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 86184522
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
2-[2-propan-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]pentanoic acid
CID 172692089
5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
CID 54107930

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene (CID 57114329) is 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1C(C(C)C)N(O)S(=O)[O-].
What is the InChIKey of 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is UILWKSJOMSSQDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H47NO4S/c1-9-10-11-12-13-14-17-31-23-16-15-21(26(7,8)19-25(4,5)6)18-22(23)24(20(2)3)27(28)32(29)30/h15-16,18,20,24,28H,9-14,17,19H2,1-8H3,(H,29,30)/p-1.
What are the key properties of 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene?
2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 468.72 g/mol, XLogP of 7.32, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy(sulfinato)amino]-2-methylpropyl]-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 57114329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).