1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene

C32H58O3S — CID 70896677

IUPAC1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCOc1cc(C)c(S(C)(=O)=O)c(C)c1
InChIInChI=1S/C32H58O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35-31-27-29(2)32(30(3)28-31)36(4,33)34/h27-28H,5-26H2,1-4H3
InChIKeyCVORAHMMJVUJNZ-UHFFFAOYSA-N
MW522.88 g/mol
LogP10.30
Rot. Bonds24

About 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene

1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene (PubChem CID 70896677) has the molecular formula C32H58O3S and a molecular weight of 522.88 g/mol. Its IUPAC name is 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
PubChem CID70896677
Molecular FormulaC32H58O3S
Molecular Weight522.88 g/mol
Exact Mass522.41
IUPAC Name1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCOc1cc(C)c(S(C)(=O)=O)c(C)c1
InChIInChI=1S/C32H58O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35-31-27-29(2)32(30(3)28-31)36(4,33)34/h27-28H,5-26H2,1-4H3
InChIKeyCVORAHMMJVUJNZ-UHFFFAOYSA-N
XLogP10.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.88
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
CID 4082127
1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
CID 155766405
1,3-dimethyl-2-nitro-5-octoxybenzene
CID 18519339
2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
(2,6-dimethyl-4-pentoxyphenyl)methylidenehydrazine
CID 168529284
(4-octoxyphenyl) methanesulfonate
CID 174582509
4-butoxy-2,6-dimethylbenzenethiol
CID 91655340
2-methyl-4-nonoxyaniline
CID 43128997
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene
CID 23437525

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene?
The IUPAC name of 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene (CID 70896677) is 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene.
What is the SMILES notation for 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene?
The canonical SMILES for 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene is CCCCCCCCCCCCCCCCCCCCCCCOc1cc(C)c(S(C)(=O)=O)c(C)c1.
What is the InChIKey of 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene?
The InChIKey is CVORAHMMJVUJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35-31-27-29(2)32(30(3)28-31)36(4,33)34/h27-28H,5-26H2,1-4H3.
What are the key properties of 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene?
1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene has a molecular weight of 522.88 g/mol, XLogP of 10.30, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene is sourced from PubChem (CID 70896677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).