1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid

C16H18O5S — CID 19742972

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid
SMILESCC1(C)OCC(Cc2c(S(=O)(=O)O)ccc3ccccc23)O1
InChIInChI=1S/C16H18O5S/c1-16(2)20-10-12(21-16)9-14-13-6-4-3-5-11(13)7-8-15(14)22(17,18)19/h3-8,12H,9-10H2,1-2H3,(H,17,18,19)
InChIKeyQKXZOQMKUAXIFU-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.78
Rot. Bonds3

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid (PubChem CID 19742972) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid
PubChem CID19742972
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid
SMILESCC1(C)OCC(Cc2c(S(=O)(=O)O)ccc3ccccc23)O1
InChIInChI=1S/C16H18O5S/c1-16(2)20-10-12(21-16)9-14-13-6-4-3-5-11(13)7-8-15(14)22(17,18)19/h3-8,12H,9-10H2,1-2H3,(H,17,18,19)
InChIKeyQKXZOQMKUAXIFU-UHFFFAOYSA-N
XLogP2.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.78
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

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
1-trimethylsilylnaphthalene-2-sulfonic acid
CID 158918088
acetic acid;naphthalene-1,2-disulfonic acid
CID 162339249
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzenesulfonamide
CID 107389989
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 87931343
phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154464837
methanamine;naphthalene-1-sulfonic acid
CID 174421353
1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid
CID 18989053
1-chloronaphthalene-2-sulfonic acid
CID 14389107
2-(anthracen-9-ylmethyl)oxirane
CID 54367420
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]quinoline-2-carboxamide
CID 103762543

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid (CID 19742972) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid is CC1(C)OCC(Cc2c(S(=O)(=O)O)ccc3ccccc23)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid?
The InChIKey is QKXZOQMKUAXIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S/c1-16(2)20-10-12(21-16)9-14-13-6-4-3-5-11(13)7-8-15(14)22(17,18)19/h3-8,12H,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid has a molecular weight of 322.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 19742972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).