sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride

C18H25NaO3S — CID 174299433

IUPACsodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride
SMILESCC(C)Cc1cc2ccccc2c(CC(C)C)c1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C18H24O3S.Na.H/c1-12(2)9-15-11-14-7-5-6-8-16(14)17(10-13(3)4)18(15)22(19,20)21;;/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21);;/q;+1;-1
InChIKeyDAOCPVYIFHBZCV-UHFFFAOYSA-N
MW344.45 g/mol
LogP1.60
Rot. Bonds5

About sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride

sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride (PubChem CID 174299433) has the molecular formula C18H25NaO3S and a molecular weight of 344.45 g/mol. Its IUPAC name is sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride
PubChem CID174299433
Molecular FormulaC18H25NaO3S
Molecular Weight344.45 g/mol
Exact Mass344.14
IUPAC Namesodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride
SMILESCC(C)Cc1cc2ccccc2c(CC(C)C)c1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C18H24O3S.Na.H/c1-12(2)9-15-11-14-7-5-6-8-16(14)17(10-13(3)4)18(15)22(19,20)21;;/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21);;/q;+1;-1
InChIKeyDAOCPVYIFHBZCV-UHFFFAOYSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(2-methylpropyl)naphthalene;sulfurochloridic acid
CID 163475052
CID 70129148
CID 70129148
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
CID 138400443
CID 163748349
CID 163748349
2-(4-methylpentyl)-3-propan-2-ylnaphthalene-1-sulfonic acid
CID 87211410
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
CID 87740772
CID 87740772
3,4-dipropylnaphthalene-2-sulfonic acid
CID 101323866
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
disodium;hydride;naphthalene-1-sulfonic acid;sulfuric acid
CID 174856610
1-anthracen-9-ylpropan-2-ol
CID 19889136

Frequently Asked Questions

What is the IUPAC name of sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride?
The IUPAC name of sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride (CID 174299433) is sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride.
What is the SMILES notation for sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride?
The canonical SMILES for sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride is CC(C)Cc1cc2ccccc2c(CC(C)C)c1S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride?
The InChIKey is DAOCPVYIFHBZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S.Na.H/c1-12(2)9-15-11-14-7-5-6-8-16(14)17(10-13(3)4)18(15)22(19,20)21;;/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21);;/q;+1;-1.
What are the key properties of sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride?
sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride has a molecular weight of 344.45 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,3-bis(2-methylpropyl)naphthalene-2-sulfonic acid;hydride is sourced from PubChem (CID 174299433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).