1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid

C15H22O4S — CID 139958004

IUPAC1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid
SMILESCCCCCOC1(S(=O)(=O)O)CCCc2ccccc21
InChIInChI=1S/C15H22O4S/c1-2-3-6-12-19-15(20(16,17)18)11-7-9-13-8-4-5-10-14(13)15/h4-5,8,10H,2-3,6-7,9,11-12H2,1H3,(H,16,17,18)
InChIKeyBLVPMLQAMJHOHA-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.27
Rot. Bonds6

About 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid

1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid (PubChem CID 139958004) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid
PubChem CID139958004
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid
SMILESCCCCCOC1(S(=O)(=O)O)CCCc2ccccc21
InChIInChI=1S/C15H22O4S/c1-2-3-6-12-19-15(20(16,17)18)11-7-9-13-8-4-5-10-14(13)15/h4-5,8,10H,2-3,6-7,9,11-12H2,1H3,(H,16,17,18)
InChIKeyBLVPMLQAMJHOHA-UHFFFAOYSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402868
1-(1-hydroxypentyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 102080429
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
5-heptyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 65147147
(1S)-1-propyl-3,4-dihydro-2H-naphthalene-1-carbaldehyde
CID 14963826
4-(bromomethyl)-4-heptyl-2,3-dihydro-1H-naphthalene
CID 66047892
4-(bromomethyl)-4-nonyl-2,3-dihydro-1H-naphthalene
CID 66047893
1-[6-[(1-amino-2,3-dihydroinden-1-yl)oxy]hexoxy]-2,3-dihydroinden-1-amine
CID 156902995
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 104648534
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376390
(1S)-1-hex-1-ynyl-3,4-dihydro-2H-naphthalen-1-ol
CID 164700841

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid?
The IUPAC name of 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid (CID 139958004) is 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid.
What is the SMILES notation for 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid?
The canonical SMILES for 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid is CCCCCOC1(S(=O)(=O)O)CCCc2ccccc21.
What is the InChIKey of 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid?
The InChIKey is BLVPMLQAMJHOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-2-3-6-12-19-15(20(16,17)18)11-7-9-13-8-4-5-10-14(13)15/h4-5,8,10H,2-3,6-7,9,11-12H2,1H3,(H,16,17,18).
What are the key properties of 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid?
1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid has a molecular weight of 298.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-3,4-dihydro-2H-naphthalene-1-sulfonic acid is sourced from PubChem (CID 139958004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).