4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol

C20H22O5S — CID 71444206

IUPAC4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCCOc1ccc2ccccc2c1
InChIInChI=1S/C13H14O2.C7H8O3S/c14-8-3-9-15-13-7-6-11-4-1-2-5-12(11)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4-7,10,14H,3,8-9H2;2-5H,1H3,(H,8,9,10)
InChIKeyGZFOHJOGMHPXHQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.84
Rot. Bonds5

About 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol

4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol (PubChem CID 71444206) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol
PubChem CID71444206
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCCOc1ccc2ccccc2c1
InChIInChI=1S/C13H14O2.C7H8O3S/c14-8-3-9-15-13-7-6-11-4-1-2-5-12(11)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4-7,10,14H,3,8-9H2;2-5H,1H3,(H,8,9,10)
InChIKeyGZFOHJOGMHPXHQ-UHFFFAOYSA-N
XLogP3.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 26543228
11-naphthalen-2-yloxyundecan-1-ol
CID 164916130
3-[7-(3-hydroxypropoxy)naphthalen-2-yl]oxypropan-1-ol
CID 118363614
4-(11-hydroxyundecoxy)benzenesulfonic acid
CID 71377901
8-[6-(4-methylphenyl)naphthalen-2-yl]oxyoctan-1-ol
CID 142809566
sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid
CID 173139636
2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
4-methylbenzenesulfonic acid;3-trimethylsilylpropan-1-ol
CID 71319867
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
naphthalene-2-sulfonic acid
CID 8420
benzene;4-methylbenzenesulfonic acid
CID 22637252

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol?
The IUPAC name of 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol (CID 71444206) is 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol is Cc1ccc(S(=O)(=O)O)cc1.OCCCOc1ccc2ccccc2c1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol?
The InChIKey is GZFOHJOGMHPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2.C7H8O3S/c14-8-3-9-15-13-7-6-11-4-1-2-5-12(11)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4-7,10,14H,3,8-9H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol?
4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol has a molecular weight of 374.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol is sourced from PubChem (CID 71444206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).