1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid

C16H22O3S — CID 139787190

IUPAC1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid
SMILESCC(C)C1=CCC(C(C)C)(S(=O)(=O)O)c2ccccc21
InChIInChI=1S/C16H22O3S/c1-11(2)13-9-10-16(12(3)4,20(17,18)19)15-8-6-5-7-14(13)15/h5-9,11-12H,10H2,1-4H3,(H,17,18,19)
InChIKeyJCRMQSCOWWREBO-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.87
Rot. Bonds3

About 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid

1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid (PubChem CID 139787190) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid
PubChem CID139787190
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid
SMILESCC(C)C1=CCC(C(C)C)(S(=O)(=O)O)c2ccccc21
InChIInChI=1S/C16H22O3S/c1-11(2)13-9-10-16(12(3)4,20(17,18)19)15-8-6-5-7-14(13)15/h5-9,11-12H,10H2,1-4H3,(H,17,18,19)
InChIKeyJCRMQSCOWWREBO-UHFFFAOYSA-N
XLogP3.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.87
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

9-formylfluorene-9-sulfonic acid
CID 175393983
8,8-dimethyl-5-propan-2-yl-7H-naphthalen-2-amine;ethane
CID 142087327
4-amino-4-hydroxy-3H-naphthalene-1-sulfonic acid
CID 88523517
1,4-dihydroxy-9,10-dioxo-2H-anthracene-1-sulfonic acid
CID 23616683
9-ethyl-9-propan-2-ylfluorene
CID 142424661
(3R)-3-hydroxy-3-propan-2-yl-2H-isoindol-1-one
CID 124705216
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
3-[9-[[9-(3-hydroxy-2-methylpropyl)fluoren-9-yl]methyl]fluoren-9-yl]-2-methylpropan-1-ol
CID 118344073
3-[di(propan-2-yl)amino]-3-phenyl-2-benzofuran-1-one
CID 13221616
sulfuric acid;bis(1,2-xylene)
CID 174805286
naphthalene;sulfamic acid
CID 67895351
methanesulfonic acid;naphthalene;2,3,4-trimethylpentane
CID 159368351

Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid?
The IUPAC name of 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid (CID 139787190) is 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid.
What is the SMILES notation for 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid?
The canonical SMILES for 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid is CC(C)C1=CCC(C(C)C)(S(=O)(=O)O)c2ccccc21.
What is the InChIKey of 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid?
The InChIKey is JCRMQSCOWWREBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-11(2)13-9-10-16(12(3)4,20(17,18)19)15-8-6-5-7-14(13)15/h5-9,11-12H,10H2,1-4H3,(H,17,18,19).
What are the key properties of 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid?
1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid has a molecular weight of 294.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)-2H-naphthalene-1-sulfonic acid is sourced from PubChem (CID 139787190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).