[2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid

C29H43NO4S — CID 23298486

IUPAC[2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid
SMILESCC(C)c1cc(C(C)C)c(CS(=O)(=O)N(C(=O)O)c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-35(33,34)30(29(31)32)28-23(18(3)4)12-11-13-24(28)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,31,32)
InChIKeyLPSLDTRJJRBXNB-UHFFFAOYSA-N
MW501.73 g/mol
LogP8.32
Rot. Bonds9

About [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid

[2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid (PubChem CID 23298486) has the molecular formula C29H43NO4S and a molecular weight of 501.73 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid
PubChem CID23298486
Molecular FormulaC29H43NO4S
Molecular Weight501.73 g/mol
Exact Mass501.29
IUPAC Name[2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid
SMILESCC(C)c1cc(C(C)C)c(CS(=O)(=O)N(C(=O)O)c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-35(33,34)30(29(31)32)28-23(18(3)4)12-11-13-24(28)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,31,32)
InChIKeyLPSLDTRJJRBXNB-UHFFFAOYSA-N
XLogP8.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.73
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid?
The IUPAC name of [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid (CID 23298486) is [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid is CC(C)c1cc(C(C)C)c(CS(=O)(=O)N(C(=O)O)c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid?
The InChIKey is LPSLDTRJJRBXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-35(33,34)30(29(31)32)28-23(18(3)4)12-11-13-24(28)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,31,32).
What are the key properties of [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid?
[2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid has a molecular weight of 501.73 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]carbamic acid is sourced from PubChem (CID 23298486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).