(2-dodecoxyphenyl)methanesulfonic acid

C19H32O4S — CID 87286295

IUPAC(2-dodecoxyphenyl)methanesulfonic acid
SMILESCCCCCCCCCCCCOc1ccccc1CS(=O)(=O)O
InChIInChI=1S/C19H32O4S/c1-2-3-4-5-6-7-8-9-10-13-16-23-19-15-12-11-14-18(19)17-24(20,21)22/h11-12,14-15H,2-10,13,16-17H2,1H3,(H,20,21,22)
InChIKeyNAMPDADMKMIXPN-UHFFFAOYSA-N
MW356.53 g/mol
LogP5.37
Rot. Bonds14

About (2-dodecoxyphenyl)methanesulfonic acid

(2-dodecoxyphenyl)methanesulfonic acid (PubChem CID 87286295) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is (2-dodecoxyphenyl)methanesulfonic acid.

Molecular Properties

Compound Name(2-dodecoxyphenyl)methanesulfonic acid
PubChem CID87286295
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Name(2-dodecoxyphenyl)methanesulfonic acid
SMILESCCCCCCCCCCCCOc1ccccc1CS(=O)(=O)O
InChIInChI=1S/C19H32O4S/c1-2-3-4-5-6-7-8-9-10-13-16-23-19-15-12-11-14-18(19)17-24(20,21)22/h11-12,14-15H,2-10,13,16-17H2,1H3,(H,20,21,22)
InChIKeyNAMPDADMKMIXPN-UHFFFAOYSA-N
XLogP5.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.37
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

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CID 22723794
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methyl 2-(2-octoxyphenyl)acetate
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2-octadecoxybenzenesulfonic acid
CID 154123523
(2-hexoxyphenyl)methyl methanesulfonate
CID 90319134
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
CID 139975240
10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
CID 139975263
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495

Frequently Asked Questions

What is the IUPAC name of (2-dodecoxyphenyl)methanesulfonic acid?
The IUPAC name of (2-dodecoxyphenyl)methanesulfonic acid (CID 87286295) is (2-dodecoxyphenyl)methanesulfonic acid.
What is the SMILES notation for (2-dodecoxyphenyl)methanesulfonic acid?
The canonical SMILES for (2-dodecoxyphenyl)methanesulfonic acid is CCCCCCCCCCCCOc1ccccc1CS(=O)(=O)O.
What is the InChIKey of (2-dodecoxyphenyl)methanesulfonic acid?
The InChIKey is NAMPDADMKMIXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S/c1-2-3-4-5-6-7-8-9-10-13-16-23-19-15-12-11-14-18(19)17-24(20,21)22/h11-12,14-15H,2-10,13,16-17H2,1H3,(H,20,21,22).
What are the key properties of (2-dodecoxyphenyl)methanesulfonic acid?
(2-dodecoxyphenyl)methanesulfonic acid has a molecular weight of 356.53 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecoxyphenyl)methanesulfonic acid is sourced from PubChem (CID 87286295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).