sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid

C18H23NaO5S — CID 173434374

IUPACsodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid
SMILESCOc1ccc(C(C)(C)c2ccc(OCCS(=O)(=O)O)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C18H22O5S.Na.H/c1-18(2,14-4-8-16(22-3)9-5-14)15-6-10-17(11-7-15)23-12-13-24(19,20)21;;/h4-11H,12-13H2,1-3H3,(H,19,20,21);;/q;+1;-1
InChIKeyXYHCFAKXFJOQHO-UHFFFAOYSA-N
MW374.43 g/mol
LogP0.40
Rot. Bonds7

About sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid

sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid (PubChem CID 173434374) has the molecular formula C18H23NaO5S and a molecular weight of 374.43 g/mol. Its IUPAC name is sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid
PubChem CID173434374
Molecular FormulaC18H23NaO5S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Namesodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid
SMILESCOc1ccc(C(C)(C)c2ccc(OCCS(=O)(=O)O)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C18H22O5S.Na.H/c1-18(2,14-4-8-16(22-3)9-5-14)15-6-10-17(11-7-15)23-12-13-24(19,20)21;;/h4-11H,12-13H2,1-3H3,(H,19,20,21);;/q;+1;-1
InChIKeyXYHCFAKXFJOQHO-UHFFFAOYSA-N
XLogP0.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
disodium;hydride;2-(4-hydroxyphenoxy)ethanesulfonic acid
CID 173430756
2-(4-methoxyphenoxy)ethanesulfonyl chloride
CID 54594527
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-methylpent-1-en-3-one;2-methylhex-1-en-3-one
CID 161274119
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471
1-methanidyloxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;yttrium
CID 59043103
2-[4-[2-[4-(2-sulfanylethoxy)phenyl]propan-2-yl]phenoxy]ethanethiol
CID 154369507
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
(4-methoxyphenyl) 2-[4-(2-phenylpropan-2-yl)phenoxy]acetate
CID 1194399

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid?
The IUPAC name of sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid (CID 173434374) is sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid.
What is the SMILES notation for sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid?
The canonical SMILES for sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid is COc1ccc(C(C)(C)c2ccc(OCCS(=O)(=O)O)cc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid?
The InChIKey is XYHCFAKXFJOQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S.Na.H/c1-18(2,14-4-8-16(22-3)9-5-14)15-6-10-17(11-7-15)23-12-13-24(19,20)21;;/h4-11H,12-13H2,1-3H3,(H,19,20,21);;/q;+1;-1.
What are the key properties of sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid?
sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid has a molecular weight of 374.43 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid is sourced from PubChem (CID 173434374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).